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  • 1
    Electronic Resource
    Electronic Resource
    Neutron diffraction study of the crystal structure of phenanthrene (1971)
    Springer
    Journal of chemical crystallography 1 (1971), S. 17-23 
    Details
    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Hydrogen atoms in phenanthrene at room temperature have been located with estimated standard deviations of ±0·07 Å by neutron diffraction analysis. With carbon atoms fixed at positions determined in a previous X-ray analysis, least-squares refinement of limited neutron diffraction data led to anR index of 0·122 over 214 independent observations. An intramolecular contact of 2·03 Å is confirmed for the bay hydrogen atoms H(4) and H(5).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01200915
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  • 2
    Electronic Resource
    Electronic Resource
    Crystal structure of ethidium bromide (1971)
    Springer
    Journal of chemical crystallography 1 (1971), S. 3-15 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Crystals of ethidium bromide (2,7-diamino-9-phenyl-10-ethylphenanthridinium bromide) monohydrate are monoclinic,a = 9·577,b = 10·698,c = 20·242 Å, β = 106·34 °,Z = 4, space groupP21/c. The structure was determined with CuKα. diffractometer data by direct methods, and was refined by full-matrix least-squares methods toR = 0·058 for 2151 observed reflexions. The phenanthridinium ring is slightly non-planar; the phenyl ring makes an angle of 97 ° with the mean plane of the phenanthridine ring, and the ethyl group is rotated about the N-C bond 84 ° out of the mean plane. One of the amino nitrogen atoms has a pyramidal and the other a planar configuration. Only three of the six active hydrogen atoms participate in a hydrogen-bonding scheme, which involves the pyramidal nitrogen atom, the water molecule and the bromide ion. The phenanthridine rings of two molecules related by a centre of symmetry are separated by 3·50 Å.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01200914
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  • 3
    Electronic Resource
    Electronic Resource
    Crystal and molecular structure of bis(N,N-di-n-butyldithiocarbamato)-gold(III) bis(1,2-dicyanoethene-1,2-dithiolato)aurate(III) (1971)
    Springer
    Journal of chemical crystallography 1 (1971), S. 339-345 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of bis(N,N-di-n-butyldithiocarbamato)gold(III) bis(1,2-dicyanoethene-1,2-dithiolato)aurate(III), Au[S2CN(C4H9)2]2Au[S2C2(CN)2]2, has been determined from a single-crystal X-ray diffraction study. The monoclinic cell, space groupP21,/c, witha = 9·930(3),b = 12·517(3),c = 15·632(3) Å and β = 110·46(3) °, contains two formula units. Three-dimensional intensity data, up to θ = 35 ° were collected on an automatic diffractometer. Atomic parameters were refined by full-matrix least-squares methods to a conventionalR value of 0·04 for 1874 independent non-zero reflections. The structure consists of bis(di-n-butyldithiocarbamato)gold(III) cations and bis(l,2-dicyanoethene-l,2-dithiolato)aurate(III) anions. In both ions, the gold atom is in planar coordination with four sulphur atoms, the Au-S bond lengths being 2·333(4) and 2·337(4) Å in the cation and 2·312(4) and 2·306(5) Å in the anion.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01200809
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  • 4
    Electronic Resource
    Electronic Resource
    Crystal and molecular structure of morpholine biguanide hydrochloride (1971)
    Springer
    Journal of chemical crystallography 1 (1971), S. 235-244 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Crystals of morpholine biguanide hydrochloride, C6H13N5O. HC1, belong to the orthorhombic space groupPbca;a = 19·02 Å,b = 9·92 Å,c = 10·34 Å andZ = 8. The structure has been solved by three-dimensional Patterson and heavy-atom Fourier syntheses. The hydrogen positions have been located from a three-dimensional difference Fourier synthesis. The positional coordinates of all the atoms and their temperature factors (anisotropic for non-hydrogen atoms and isotropic for hydrogen atoms) have been refined by three-dimensional least-squares methods. The finalR value is 0·087. The morpholine ring has been found to assume a chair configuration. The contribution of various valence bond structures to the normal state of the morpholine biguanide hydrochloride molecule has been studied with reference to the characters of the C-N bonds in the biguanide part of the molecule. Both the guanidine groups are planar. Of six available hydrogen atoms, only four take part in forming hydrogen bonds of the type N-H···Cl−. The molecules in the crystal are linked by a three-dimensional network of hydrogen bonds.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01198535
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  • 5
    Electronic Resource
    Electronic Resource
    Crystal and molecular structure of bis(N,N-diethyldithiocarbamato)palladium(II) (1971)
    Springer
    Journal of chemical crystallography 1 (1971), S. 253-257 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of bis(N,N-diethyldithiocarbamato)palladium(II), Pd(S2CN(C2H5)2)2, has been determined by a three-dimensional X-ray analysis. The compound crystallizes in the tetragonal space groupP42/n with unit cell dimensionsa = 16·439(8) Å andc = 6·247(3) Å. The crystals are isomorphous with bis(N,N-diethyldithiocarbamato)platinum(II). Intensities were obtained with an automatic diffractometer. The structural parameters were refined by least-squares methods to a conventionalR factor of 0·038 for 600 non-zero observed reflections. The palladium is in planar coordination with four sulphur atoms, the two non-equivalent Pd-S bond lengths being 2·317(3) and 2·315(3) Å.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01198537
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  • 6
    Electronic Resource
    Electronic Resource
    Crystal structure of a cyclobutane derivative: 4,8-dibromo-3,7-diketo-3, 4,4a,4b,7,8,8a,8b-octahydrodibenzo- [a,g] -biphenylene (1971)
    Springer
    Journal of chemical crystallography 1 (1971), S. 271-276 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of a cyclobutane derivative, 4,8-dibromo-3,7-diketo-3,4,4a,4b,7,8,8a,8b-octahydrodibenzo-[a,g]-biphenylene (C20H14O2Br2), has been determined from 1614 intensities collected with a four-circle diffractometer and refined by three-dimensional least-squares techniques. The crystals are monoclinic, space groupP21/c, with four molecules in a unit cell of dimensionsa = 10·863 ± 0·006,b = 21·060 ± 0·011,c = 7·772 ± 0·005 Å and β = 105·33 ± 0·04 °. The cyclobutane ring was found to have a bent configuration with a dihedral angle of 157 °.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01200420
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  • 7
    Electronic Resource
    Electronic Resource
    Crystal and molecular structure of tetrakis(N,N′-diallylthiourea)nickel(II) iodide (1971)
    Springer
    Journal of chemical crystallography 1 (1971), S. 285-289 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Summary The crystal structure of tetrakis(N,N′-diallylthiourea)nickel(II) iodide [Ni(C7H12N2S)4I2] has been determined by a three-dimensional X-ray analysis. FinalR, after anisotropic least-squares refinement, is 8·8%. The crystals are tetragonal (P4/n):a = 11·24(1),c = 15·43(1) Å,Z = 2. Ni(II) is on a 4-fold axis; the coordination around it is flattened pyramidal and involves four sulphur atoms from four diallylthiourea molecules (Ni-S = 2·221 Å). Ni(II) is out of the plane through the sulphur atoms by 0·40 Å. Two I- ions lie on opposite sides with respect to the nickel atom along the 4-fold axis, at distances Ni...I(1) = 3·74 Å, Ni...I(2) = 6·64 Å. The orientation of the allylthiourea molecules is determined mainly by a hydrogen bond formed by one nitrogen (N(1)) with the iodine which is nearer to the nickel.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01200422
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  • 8
    Electronic Resource
    Electronic Resource
    Binding of alkaline earth metal ions to nucleotides: crystal structure of a hydrated strontium salt of inosine-5′-monophosphate (1980)
    Springer
    Journal of chemical crystallography 10 (1980), S. 19-30 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Crystals of Sr2+ (C10H11PN4O8)2− · 6.5H2O are orthorhombic, space groupP212121, witha = 21.925(1),b = 21.503(1),c = 8.600(1) Å, and eight formula weights per unit cell. A trial structure was obtained by Patterson, superposition, and Fourier techniques and was refined by full-matrix least-squares calculations using absorption-corrected, CuKα, diffractometer data. The finalR index is 0.032. A strontium ion is coordinated to N(7), the site that is often involved in the binding of transition metals to purine nucleotides. Strontium ions are also directly coordinated to a phosphate-oxygen atom and to ribose-hydroxyl groups. These direct interactions are accompanied by a number of outer-sphere, water-mediated contacts of strontium ions with various acceptor sites on the nucleotides.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01209550
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  • 9
    Electronic Resource
    Electronic Resource
    Crystal and molecular structure of dichloro(R(+)-N,N,N′,N′-tetramethyl-1,2-propylenediamine)cobalt(II) (1980)
    Springer
    Journal of chemical crystallography 10 (1980), S. 55-60 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structure of the title complex [Co(R-Me4pn)Cl2] has been determined by single-crystal X-ray analysis and refined by least-squares methods based on diffractometer data (1224 counter intensities,R = 0.044). The blue crystals are orthorhombic, space groupP212121, withZ = 4,a = 8.254(3),b = 10.926(4) andc = 13.584(5) Å. The cobalt(II) ion has a distorted tetrahedral coordination geometry with N-Co-N 87.8 ° and Cl-Co-Cl 118.5 °. The observed distortions are compared with those reported for analogous quasitetrahedral [M(II)(diamine)(dihalide)] complexes.
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    URL: http://dx.doi.org/10.1007/BF01387365
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  • 10
    Electronic Resource
    Electronic Resource
    Crystal structure of dicyanatobis(pyridinato)-copper(II) (1980)
    Springer
    Journal of chemical crystallography 10 (1980), S. 61-66 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of dicyanatobis(pyridinato)copper(II), C12H5CuN4O2, was determined from 658 X-ray diffraction data obtained by the θ-2θ scanning technique with MoKα radiation on a SYNTEX P21 four-circle diffractometer. The blue crystals are tetragonal:I41/a,a = 15.649(3),c = 9.917(3) Å, andZ = 8. The structure was determined by the heavy-atom method and refined by full-matrix least squares toR = 7.1%. Nonhydrogen atoms were refined anisotropically, and the positional parameters of hydrogen atoms were calculated from geometrical considerations. The copper atom is planarlytrans coordinated by two nitrogen atoms from the NCO groups and two nitrogen atoms from the pyridine molecules. The oxygen atoms from two of the approximately linear NCO groups complete the Cu(II) coordination as a distorted octahedron. Through their oxygen and nitrogen atoms, the NCO groups link the metal atoms to the skeleton structure. The bond lengths are 1.15 and 1.18 Å for N-C and C-O, respectively, the N-C-O bond angle being 176.8 °. The bond lengths Cu-N in square-planar coordination are 1.95 and 2.05 Å, while the Cu-O bonds are out of plane and 2.61 Å in length.
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  • 11
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    Electronic Resource
    Book reviews (1980)
    Springer
    Journal of chemical crystallography 10 (1980), S. 101-102 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01387371
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  • 12
    Electronic Resource
    Electronic Resource
    Crystal and molecular structure of 17-β-methyl-α-isolupanine perchlorate (1980)
    Springer
    Journal of chemical crystallography 10 (1980), S. 75-81 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The formula of the title compound is C16H27ClN2O5,P21/a = 8.348(1),b = 10.127(1),c = 11.264(2) Å, β = 116.42(1) °,Z = 2,D x = 1.41 g cm−3,V c = 852.8(2) Å3,MW = 362.9, μ (CuKα) = 2.25 mm−1. The structure was solved by direct methods and refined by full-matrix least squares to anR value of 0.055 for 1197 reflections. The cation consists of twotrans quinolizidine systems. RingA is a distorted half-chair, and the remaining rings are chairs. The CH3 group attached to C(17) is in the axial position. There is a weak hydrogen bond between N(16) and O(2) of the ClO 4 − group with N(16) ... O(2) distance 2.968(7) Å.
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    URL: http://dx.doi.org/10.1007/BF01387368
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  • 13
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    Electronic Resource
    Crystal and molecular structure of dichlorofluoroacetamide (1980)
    Springer
    Journal of chemical crystallography 10 (1980), S. 115-121 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of dichlorofluoroacetamide has been determined from three-dimensional counter data, and refined by full-matrix least-squares techniques. The crystals belong to the monoclinic space groupP21 /c and have the unit-cell parametersa = 10.207(4),b = 5.729(2),c = 9.971(4) Å, β = 105.21(8) °, andD x = 1.72 g cm-3. The structural refinement gave a finalR factor of 0.067 from 440 observed reflections. The compound has nearly equal disorder of the -Cl2F moiety about the C-C bond axis with occupancy factors of the two fragments being 0.48 and 0.52.
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    URL: http://dx.doi.org/10.1007/BF01237623
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  • 14
    Electronic Resource
    Electronic Resource
    Crystal structures of two local anesthetics: dibucaine · HCl · H2O and dimethisoquin · HCl · H2 O. II. Revised parameters, bond distances, and bond angles (1980)
    Springer
    Journal of chemical crystallography 10 (1980), S. 157-161 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Corrected values of some of the positional parameters of the title compounds are presented, together with the revised molecular geometries. All of the changes in these are quite small; the original discussion of them (Hayward and Donohue, 1977) does require revision.
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    URL: http://dx.doi.org/10.1007/BF01237626
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  • 15
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    Electronic Resource
    Cesium diiododimethylaluminatep-xylene solvate: Change in space group (1980)
    Springer
    Journal of chemical crystallography 10 (1980), S. 163-166 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Summary The crystal structure of thep-xylene solvate of diiododimethylaluminate was previously described and refined in the acentric space groupC2221 (Rogers and Atwood, 1979). It can be better described and more satisfactorily refined in the centric space groupCcmm.
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    URL: http://dx.doi.org/10.1007/BF01237627
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  • 16
    Electronic Resource
    Electronic Resource
    Relations between the phase angles of symmetry-related reflections (1980)
    Springer
    Journal of chemical crystallography 10 (1980), S. 175-175 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
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    URL: http://dx.doi.org/10.1007/BF01237630
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  • 17
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    Crystal structure of μ-adeninatobis (methylmercury (II)) perchlorate monohydrate (1980)
    Springer
    Journal of chemical crystallography 10 (1980), S. 149-156 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound belongs to the triclinic space groupP¯1,a= 8.189 Å,b = 9.863 Å,c = 10.726 Å, α = 69.93 °, β = 68.62 °, γ = 73.66 °, andZ = 2. The structure was refined on 1337 observed reflections to anR factor of 0.042. The crystals contain [adeninato(CH3Hg)2]+ complex cations in which mercury is linearly bonded to N(7) and N(9) of a deprotonated adenine ring. Centrosymmetrically related complex cations are paired via two N(6)-H(6) ⋯ N(l) hydrogen bonds. Those planar units are stacked in the crystal with a distance of ∼ 3.4 Å between rings. The water molecule and the ClO4 -ion are involved in hydrogen bonding and Hg⋯O contacts. This structure identifies N(7) as the best residual coordination site after H(9) has been substituted by CH3Hg.
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    URL: http://dx.doi.org/10.1007/BF01237625
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  • 18
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    X-ray study of two 1-substituted 3-acylamino-2-pyrazolines (1981)
    Springer
    Journal of chemical crystallography 11 (1981), S. 33-42 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The previously reported IR study on 21 different 1-substituted 3-acylamino-2-pyrazolines assumed thecis configuration for the amide groups. In order to establish the configuration, X-ray structure determinations of two model compounds (1-phenyl-3-benzoylaminopyrazoline, monoclinic,a = 5.218,b = 8.830,c = 14.372 Å, β = 90.7 °,Z = 2, P2 1; 1-benzyl-3-acetaminopyrazoline, monoclinic,a = 9.529,b = 13.679,c = 18.112 Å, β = 96.7 °,Z = 8,P21/n) were performed. Both structures were solved by direct methods, and refined to a finalR = 0.075 for 710 andR = 0.122 for 2140 observed reflections. The configurations of the amide groups were found to betrans.
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    URL: http://dx.doi.org/10.1007/BF01645347
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  • 19
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    The crystal and solution structure of 2,4-dinitrophenyl phenylsulfide determined by X-ray crystallography and13C-NMR spin-lattice relaxation measurements (1981)
    Springer
    Journal of chemical crystallography 11 (1981), S. 11-25 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of 2,4-dinitrophenyl phenylsulfide, C12H8N2O4S, has been determined by single crystal X-ray diffraction. The crystals are monoclinic, space groupP2 1/n, Z = 8, witha = 10.670(2),b = 8.381(4),c = 27.998(18) Å, and β = 100.44(4) °. There are two crystallographically independent molecules per asymmetric unit. All intensity measurements were made at room temperature on an Enraf-Nonius CAD-4 automatic diffractometer using monochromatized MoKα radiation. The structure was solved by direct methods and refined to a finalR value of 0.032. The two independent molecules have nearly identical geometries, with the most notable difference being the torsion angles involving the sulfur atoms. Thepara-nitro groups are more nearly in the planes of the central phenyl rings than are theortho-nitro groups although there may be nonbonded attractions between the latter. The two phenyls of each molecule are nearly at right angles to each other, as necessitated by steric forces involvingortho hydrogens. The characteristic distortions of the central phenyl rings caused by differing substituent electronegativities and degrees of conjugation are noted. The13C-NMR spectrum of the compound was assigned by comparison of calculated with observed chemical shift data. Calculated chemical shifts were obtained by incrementation of the chemical shifts of diphenylsulfide with standard nitro group additivities which were adjusted for the sulfur-nitro group interaction. Where necessary, assignments were confirmed with selective excitation spin-coupled subspectra. Solution behavior of the molecule was determined from spin-lattice (T 1) relaxation measurements which showed the unsubstituted ring to reorient anisotropically about the C(21)-C(24) bond axis while the substituted ring appears to be governed by the overall isotropic reorientation of the molecular framework, indicating that the sulfur-nitro group interaction restricts anisotropic reorientation about the C(11)-C(14) bond axis.
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  • 20
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    Crystal and molecular structure of analgesics. II. Dezocine hydrobromide (1981)
    Springer
    Journal of chemical crystallography 11 (1981), S. 69-78 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
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    URL: http://dx.doi.org/10.1007/BF01200881
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  • 21
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    Biscyclopentadienides with transition metal-mercury bonds. II: Dithiocarbamato derivatives of molybdenum and tungsten, and X-ray structure of (η5-C5H5)2Mo[HgS2CN(C2H5)2]2 (1981)
    Springer
    Journal of chemical crystallography 11 (1981), S. 43-54 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The reactions in THF or benzene between Cp2 M (HgX)2 ·x HgX 2 (M = Mo or W; O ⩽x ⩽ 1;X − = Cl−, Br−, I−, SCN−, OAc−) and sodium diethyl-dithiocarbamate $$\begin{gathered} Cp_2 M\left( {HgX} \right)_2 .xHgX_2 + \left( {2 + x} \right)Nadtc \rightleftharpoons Cp_2 M\left( {Hgdtc} \right)_2 \hfill \\ + xHg\left( {dtc} \right)_2 + \left( {2 + x} \right)NaX \hfill \\ \end{gathered} $$ as well as between Cp2 MH2 and mercury diethyldithiocarbamate $$x2Cp_2 MH_2 + 2Hg\left( {dtc} \right)_{2 - } Cp_2 M\left( {Hgdtc} \right)_2 + \left\{ {Cp_2 Mdtc} \right\}dtc + 2H_2 $$ give the compound Cp2 M(Hgdtc)2 (dtc is diethyldithiocarbamate anion). The structure of the molybdenum complex determined by the X-ray method (a = 12.776(4),b = 7.835(4),c = 27.397(7) Å β = 111.18(2) °; space groupC2/c (No. 15);Z = 4) consists of discrete molecules occupying special positions on two-fold axes. A short Mo-Hg distance of 2.643(8) Å and a rather long Hg-S one of 2.50(2) Å were found. The diethyldithiocarbamate anion behaves like a monodentate ligand. IR and1H,13C NMR results agree with the molecular structure determination and confirm a weak bond between mercury and dithiocarbamate and strong molybdenum-mercury bond. A considerable solvent effect (C6D6 vs. CDCl3 solutions) has been observed on the1H chemical shifts of both dtc and Cp ligands. The {Cp2Modtc}+ X − (X = dtc and PF6) complexes, although not obtained in a pure form, were included in the discussion of the spectroscopic features of those with theM-Hg bonds.
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  • 22
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    Structural studies of antihistamines. The crystal structure ofH 4aH 9a -cis-H 9,H 9a-trans-2-methyl-9-phenyl-2, 3,4,4a,9,9a-hexahydro-1H-indeno[2,1-c]pyridine hydrochloride (1981)
    Springer
    Journal of chemical crystallography 11 (1981), S. 79-86 
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    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure ofH 4a ,H 9a -cis-H 9,H 9a -trans-2-methyl-9-phenyl-2, 3,4,4 a ,9,9 a -hexahydro-1H-indeno[2,1-c]pyridine hydrochloride was determined. The compound crystallizes in the orthorhombic space groupPbca, with eight molecules in the unit cell of dimensionsa = 10.461(2),b = 20.141(10), andc = 15.469(3) Å. Intensity data were measured using Mo radiation and a θ−θ scan method. The structure was solved by direct methods and refined by least-squares techniques to a finalR of 4.6%. Thecis-trans isomer has higher antihistamine activity compared to thecis-cis isomer but is less active than phenindamine, the 2,3,4,9-tetrahydro derivative. The bond distances in thecis-trans andcis-cis derivatives are identical so that the differences in activity must be related to differences in conformation. The difference in the conformation is discussed from a receptor-site view of the two molecules.
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    Crystal and molecular structure of stercuronium iodide ethanol solvate: A peripheral muscle relaxant (1981)
    Springer
    Journal of chemical crystallography 11 (1981), S. 87-103 
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    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of the muscle relaxant stercuronium iodide in the form of its ethanol solvate C26H43N2 +I− · C2H5OH, has been determined by the heavy-atom method and refined by block-diagonal least-squares toR o = 0.062 for 1941 observed reflections andR = 0.079 for a total of 2420 reflections measured on a four-circle diffractometer in the ω/2θ scanning mode. The crystals are monoclinic,P21,a = 15.386(5),b = 11.377(4),c = 8.307(3) Å, β = 98.22(2) °,Z = 2. RingsA andB in the modified conessine skeleton are both highly symmetrical half-chairs, ringC is in the chair conformation, and ringsD andE are highly symmetrical envelopes. The pyrrolidine ringE fused to ringD is roughly perpendicular to the steroid skeleton formed by ringsA toD. The N+---N distance of 10.76 Å is within the usual range required for potent neuromuscular blocking. Semiquantitative results are presented which suggest that the site of the tertiary N atom in ringE is not heavily congested by neighboring atoms in the molecule and may therefore be susceptible to protonation under physiological conditions. This could account for the relatively high drug potency of stercuronium.
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    A Redetermination of the crystal structure of 2-aminophenol (1981)
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    Journal of chemical crystallography 11 (1981), S. 117-124 
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    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of 2-aminophenol has been redetermined from automatic diffractometer data in order to locate the hydroxyl and amino hydrogens and confirm the nature of the intermolecular hydrogen bonding. Crystals are orthorhombic, space groupPbca, witha =19.751(6),b = 7.250(3), andc = 7.852(5) Å, and eight molecules per cell. The structure was solved by Multan and refined to a conventionalR value of 0.030. The molecular geometry compares well with previously reported structures of related species. The molecules are hydrogen bonded from OH to N to form chains parallel to theb axis, with these chains linked together to form sheets by NH to O hydrogen bonds essentially parallel toc. The NH - O hydrogen bonds are 0.33 Å longer than the OH - N ones, and an explanation for this is provided which incorporates newly computed values for atomic electronegativities. Pairs of molecules are mutually hydrogen bonded across inversion centers. There are large cavities between the sheets which could conceivably result in easy intercalation of small foreign molecules, much as in the clathrates formed by urea and β-quinol.
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    Conformations of barbiturates related to pentobarbitone. III. Crystal structure of 5-ethyl-5-(3′-methylbut-2′-enyl) barbituric acid (1981)
    Springer
    Journal of chemical crystallography 11 (1981), S. 145-156 
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    Notes: Abstract Crystals of 5-ethyl-5-(3′-methylbut-2′-enyi) barbituric acid, mp 154° C, are monoclinic, space groupP21/c witha = 11.590(3) Å,b = 22.188(10),c = 10.195(4), β = 108.949(1)°, and Z = 8. The crystal structure was solved by direct methods and Fourier and difference-Fourier techniques, and refined by block least-squares procedure toR = 0.071 for 2983 observed data. Of the two molecules in the asymmetric unit, one is disordered and has been explained in terms of three different conformations of the 3′-methylbut-2′-enyl group. The molecules form ribbonlike structures, held together by N-H ... O=C hydrogen bonds. These ribbons are held together to form bilayers of barbiturate rings by van der Waals interactions between the 5-ethyl groups, with the bilayers held together by van der Waals interactions between the 5-(3′-methylbut-2′-enyl) groups.
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    An optical and structural investigation of rare-earth hydroxycarbonates (1982)
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    Journal of chemical crystallography 12 (1982), S. 129-142 
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    Notes: Abstract Physical data are given for the two polymorphs, ancylite type (A-type) and bastnaesite type (B-type), of the rare-earth hydroxycarbonates [Ln(OH)CO3]. They include infrared absorption spectra and, in the case of neodymium electronic absorption spectra for the 4f 3 configuration recorded at 4 K. From the spectra one concludes that the rare-earth ion largely occupies a single site for both compounds. The OH infrared bands are very sharp. The optical data are compared with the results of structural investigations.
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    Crystal and molecular structure of 2,2′-bipyridyl-(μ3-1-keto-2,3,4-triphenylcyclobutenyl) dicarbonylbromomolybdenum(1)benzene [(C6H5)3C3CO](C10H8N2)(CO)2MoBr·C6H6 (1982)
    Springer
    Journal of chemical crystallography 12 (1982), S. 65-76 
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    Notes: Abstract The crystal structure of [(C6H5)3C3CO](C10H8N2)(CO)2MoBr·C6H6 has been determined. The complex crystallizes in the triclinic space groupP ¯1 witha=8.52(1),b=19.42(3),c=10.54(1) Å, α=97.4(1), β=74.6(1), and γ=87.5(1)°. There are two formula units per cell. A total of 2924 unique observed reflections was collected photographically using CuKα radiation. The structure was refined toR=0.072. The molybdenum atom in this compound can be considered as situated at the center of a very distorted octahedron. The six coordination sites about the metal atom are occupied by two carbonyl groups which share with the bipyridyl the four equatorial positions. The bromine and a π-bonded keto-triphenylcyclobutenyl ring take up the two axial positions. There is an η3 interaction between the cyclobutenyl ring and the molybdenum atom. The detailed geometry of the 1-keto-2,3,4-triphenylcyclobutenyl ligand is similar to that found by Coffey (1962) in a cobalt complex. In the present compound the cyclobutenyl ring is slightly puckered with a dihedral angle of 11.05° between the plane which contains the allylic carbon atoms and that containing the ketonic group. Two solvating benzene molecules are centered at the inversion sites in the unit cell.
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    Optical absorption spectra and electron diffraction patterns of rare-earth oxycarbonates (1982)
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    Journal of chemical crystallography 12 (1982), S. 143-155 
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    Notes: Abstract The 4.2 K optical absorption spectra of Ia-(NdO)2CO3 and II-(NdO)2CO3 are reported. Type Ia exhibits, apparently, a single site for neodymium, and type II, at least two sites. Electron-diffraction patterns obtained from flakes suggest a large orthorhombic unit cell for type Ia and confirm the hexagonal symmetry of the unit cell of type II.
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    Crystal structure of lithium magnesium phosphate, LiMgPO4: Crystal chemistry of the olivine-type compounds (1982)
    Springer
    Journal of chemical crystallography 12 (1982), S. 99-127 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract LiMgPO4 is orthorhombic, space groupPnma,a=10.147(2),b=5.909(2),c=4.692(2)×10−10 m,D m =3000(8),D x =2980 kg m−3,Z=4,R=4.8% for 1262 observed reflections. The structure contains tetrahedral PO4 and octahedral LiO6 and MgO6 groups. It belongs to the ordered olivine-type structures, since the inversion site is occupied by Li+ ions and the mirror site is taken by Mg2+ ions. The distortion of polyhedra is caused mainly by the adjustment stresses between the different polyhedral dimensions and by the sharing of edges. Octahedral LiO6 share six and MgO6 share three common edges. The sharing of the O-O edges contributes to the stability of the bridging arrangements . The corresponding average distances of the O-O bridges are 2.432, 2.479, 2.883, and 3.028×10−10 m, while the average O-O distances in the PO4, MgO6, and LiO4 polyhedra are 2.512,2.921, and 3.015 × 10−10 m, close to the ideal values 2.531, 2.970, and 3.026×10−10 m respectively. The structure field of the olivine-type compounds plotted as a function of ionic radii in radius space is specified in relation to theβ-K2SO4, spinel, and K4NiF4 type structures. From the overlap of the structure fields, the high-pressure transformations of the olivine compounds are considered.
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    On the conformation of the five-membered D ring in steroids (1982)
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    Journal of chemical crystallography 12 (1982), S. 171-189 
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    Notes: Abstract The effects on the conformation of steroids owing to substituents at C (17) and other atoms of the five-membered (D) ring are studied and parametrized.
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    The crystal structure of 2,2′-bis-1,3-dithiole and dimethyl dicyanofumarate CT complex (1982)
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    Journal of chemical crystallography 12 (1982), S. 331-342 
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    Notes: Abstract The crystal structure of 2,2′-bis-1,3-dithiole dimethyl dicyanofumarate has been determined from a single-crystal X-ray study. The compound crystallizes in the monoclinic space groupP21/c with two complexes per unit cell of dimensionsa=11.075(2)Å,b=11.615(3)Å,c=6.623(4)Å, α=γ=90.0°,β=95.7(16)°, andV=847.6(9)Å3. The observed and calculated densities are 1.56 and 1.57 g cm−3 respectively. Full-matrix least-squares refinement using 404 reflections having 4°⩽2θ⩽50° andI⩾3σ(I) converged atR=0.0492 andR w =0.0614. Structural parameters in bond lengths and bond angles do not change to any observable extent when comparing the parent molecules to the complexed state. AnOrtep view along thec-axis shows the units to be arranged in segregated parallel stacks with a distance of 3.31 Å between layers.
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    X-ray and infrared spectroscopic studies of potassium hydrogen bis-(2,4-dichlorophenoxyisobutyrylglycinate) (1982)
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    Journal of chemical crystallography 12 (1982), S. 343-350 
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    Notes: Abstract Crystals of the title compound belong to space groupP¯1, withZ=1. TheK + ions and the acidic protons occupy centers of symmetry. This and the very short O⋯O distance of 2.430 (9) Å classify the compound as a typeA acid salt. The infrared spectrum shows the υ s OHO band near 800 cm−1 with remarkably good definition at −170°C.
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    The crystal and molecular structures of 3,3,6,6-Tetramethylbicyclo[2.2.1]heptane-2,5-dione and 6,6-Dibromo-1,3,3-Trimethylbicyclo[2.2.2] octane-2,5-dione (1982)
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    Journal of chemical crystallography 12 (1982), S. 351-362 
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    Notes: Abstract The X-ray crystal structures of two bicyclic diketones have been determined. 3,3,6,6-Tetramethylbicyclo[2.2.1]heptane-2,5-dione, C11H16O2 (A), is monoclinic,C2/c (No. 15), with cell dimensionsa=9.071(3),b=9.748(5),c=12.322(6)Å,β=110.15(3)°, andZ=4. The structure was determined by direct methods and refined toR 1=0.065,R 2=0.052 for 570 reflections. 6,6-Dibromo-1,3,3-trimethylbicyclo[2.2.2]octane-2,5-dione, C11H14Br2O2 (D), is orthorhombic,Pcab, (No. 61), with cell dimensionsa=11.206(3),b=18.818(6),c=11.695(4) Å, andZ=8. The structure was solved by the heavy-atom method and refined toR 1=0.070,R 2=0.065 for 1210 reflections. Bond lengths and angles within both structures do not differ from those in similar structures. The opening up of the internal ring angle of the ketone inA (vs. a normal bicyclo[2.2.1]heptane) and the consequent decrease of the adjacent internal ring angle brings the ketone carbon atoms nearer to the hydrogen atoms of the bridging methylene group.
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    Crystal structure of sulfamerazine (1982)
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    Journal of chemical crystallography 12 (1982), S. 369-376 
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    Notes: Abstract The structure of sulfamerazine, C11H12N4O2S, a very important sulfonamide drug, has been solved by direct methods with X-ray diffraction data collected using CuKα radiation. The crystals are orthorhombic, witha=9.145(1),b=11.704(1),c=22.884(2) Å and space groupPbca. The structure was refined with 2082 observed independent reflections, measured on a CAD-4 diffractometer, to a finalR value of 0.078. The molecule has similar conformational features to those observed in other sulfonamide drugs.
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    Crystal and molecular structures of 2-(p-methylbenzyl)- and 2-(p-chlorobenzyl)-5-(p-bromobenzylidene)cyclopentanone. Influence of chloro and methyl substitution on solid-state reactivity (1982)
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    Journal of chemical crystallography 12 (1982), S. 377-389 
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    Notes: Abstract The crystal structures of the title compounds have been determined as part of an investigation into the factors which may influence the solid-state reactivity of benzylidene cyclopentanones. Thep-methyl derivative, which is photoactive in the crystalline state, in monoclinic:P21/c,a=18.381(2),b=11.209(2),c=8.285(2) Å,β=94.46(12)°, andz=4. The chloro derivative, which is photostable, is also monoclinic:P21/c,a=17.522(4),b=7.906(2),c=11.888(2) Å,β=91.19(14)°, andz=4. The structures were solved and developed via the heavy-atom method and refined by least-squares to finalR values of 0.062 and 0.061, respectively, using 1902 and 2356 observed reflections measured using an automatic diffractometer. The conformations of the two molecules in their crystal structures are significantly different and lead to dissimilar packing arrangements, which clearly account for the different photochemical behaviors.
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    The design of spin-lattice relaxation experiments (1982)
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    Journal of chemical crystallography 12 (1982), S. 397-405 
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    Notes: Abstract The method of determining spin-lattice relaxation time (T 1) of liquids by NMR is considered from two aspects: the nature of the pulse sequence and the choice of the experimental independent variable. It is shown that prediction analysis may be used to select the range, distribution, and number of measurements which minimize the amount of time required for the determination ofT 1 to a given precision.
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    Crystal structure of griseofulvin (1982)
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    Journal of chemical crystallography 12 (1982), S. 415-423 
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    Notes: Abstract The crystal and molecular structure of griseofulvin (C17H17ClO6) has been determined. The antibiotic crystallizes in space groupP41, witha=8.967(2),c=19.904(9) Å andZ=4. The structure was solved by direct methods and refined to anR value 0.056. The 3-carbonyl and 6′-methyl groups arecis, confirming Macmillan's assignment of stereochemistry. The molecular conformation is significantly different from that of the 5-bromo derivative. The methoxy substituents on the benzene ring are coplanar with the ring rather than clinal to it as in the 5-bromo derivative. The five-membered ring is only slightly puckered and the cyclohexanone ring has a half-chair conformation with the 6′-methyl group oriented over the five-membered ring to a greater extent in griseofulvin than in the 5-bromo derivative.
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    Solid state conformational parameters in dibenzo[b,f]heteroepin drugs: Crystal structures of 3-methoxy-10-methyl-11-phenyldibenzo[b, f]thiepine and 3-allyloxy-10-ethyl-11-phenyldibenzo[b, f]oxepine (1982)
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    Journal of chemical crystallography 12 (1982), S. 425-447 
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    Notes: Abstract The structures of 3-methoxy-10-methyl-11-phenyldibenzo[b, f]thiepine (I) [C22H18OS, tetragonal,I41/a, witha=33.81(1),c=6.065(5)Å,Z=16] and 3-allyloxy-10-ethyl-11-phenyldibenzo[b,f]oxepine (II) [C25H22O2, mono-clinic,P21/c,a=12.115(7),b=16.316(9),c=10.136(7)Å,β=105.05(9)°,Z=4] have been determined by the symbolic addition procedure and refined by least-squares method to anR of 0.090 for 784 diffractometer-measured reflections (I) and to anR of 0.083 for 442 reflections (II). The dihedral angle between the phenyl-ring mean planes is 111.3° in (I) and 121.1° in (II), the middle seven-membered ring has the “boat” conformation, and the tricyclic moiety has twist and skew values of 6° and 0.42 Å in (I) and 0.3° and 0.79 Å in (II). The overall conformational characteristic for the tricyclic (6, 7, 6)-dibenzo[b,f]heteroepin derivatives have been reviewed to gain a better understanding of what requirements may be important for interaction of drugs of this class at the receptor site.
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    The crystal and molecular structure of dichloro-(bis-1,2-diphenylphosphinoethane)platinum(II) (1982)
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    Journal of chemical crystallography 12 (1982), S. 465-471 
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    Notes: Abstract Crystals of PtCl2(PPh2)(CH2)2(PPh2) (1), produced from attempts to prepare hydridochloroplatinum complexes, are monoclinic, space groupP2 1 /c, with four molecules in a unit cell of dimensionsa=11.478(3),b=13.263(2)c=16.343(3) Å, and β=99.00(2)°. The structure was solved by the heavy-atom method and refined by block-diagonal least-squares calculations with anisotropicthermal parameters;R=0.048 andR′=0.061 for 1843 observed reflections. The crystal structure contains discrete well-resolved molecules. The Pt atom has distorted square-planar coordination with Pt-P 2.208(6), Pt-Cl 2.355 and 2.341(6) Å distances, and Cl-Pt-Cl 90.2(2) and P-Pt-P 86.3(2)° angles.
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    UV photoelectron study of conjugation effects inN-vinylphthalimide (1982)
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    Journal of chemical crystallography 12 (1982), S. 489-492 
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    Refinement of the crystal and molecular structure of 3,5-diamino-1,2,4-dithiazolium bromide. Comparative investigation on the thiouret hydrohalides (1982)
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    Journal of chemical crystallography 12 (1982), S. 481-488 
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    Notes: Abstract The crystal and molecular structure of 3,5-diamino-1,2,4-dithiazolium bromide has been refined from three-dimensional counter data (856 reflections) by least-squares methods, anisotropically for the nonhydrogen and isotropically for the hydrogen atoms, to a finalR=0.036:a=9.948(1),b=12.731(1),c=5.098(1) Å, B=98.70(1)° at 18°C,Z=4,P21/n. The S-S (2.075 Å) distance is intermediate between those of the thiouret hydrochloride and hydroiodide. The C-N(terminal) and C-N(bridging) distances are close to their average value (1.322 Å) within their standard deviations. Thev(NH2) and δ(NH2) frequencies of the thiouret hydrohalides are close to those of dithiobiuret while thev(NH) and δ(NH) bands are, as expected, absent. Thev(CN) andv(CS) bands are shifted to higher and lower frequencies, respectively, while a newv(SS) broad band is observed in the 430–410 cm−1 region.
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    Book review (1982)
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    Journal of chemical crystallography 12 (1982), S. 519-522 
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    Naphthaceno[5,6-cd]-1,2-dithiole, C18H10S2 (1983)
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    Journal of chemical crystallography 13 (1983), S. 221-229 
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    Notes: Abstract C18H10S2,M=290.34, monoclinic,P21,a=20.556(5),b=15.843(3),c=3.963(1) Å,β=92.79(2)° at 18°C,Z=4,D x =1.496 g cm−3,μ(Cu Kα)=3.53 mm−1. Full-matrix least-squares refinement resulted in a final conventionalR value of 0.036 for 2030 observed reflections. The average C-S bond distance is 1.747(16) Å, the S-S bond length is 2.074(1) Å. The torsion angles at the disulfide group are close to zero, at 3.5 and 0.8°. The carbon frameworks are nearly planar, and closely approximate symmetrymmm. Bond distances are comparable with those in related molecules.
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    Fluoro-containing complexes of chromium (III). II. Crystal structure oftrans-difluorodiaquo-ethylenediaminechromium(III) chloride (1983)
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    Journal of chemical crystallography 13 (1983), S. 231-239 
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    Notes: Abstract The results of an X-ray structure determination of one of the three possible chloride salts of [Cr(en) F2(OH2)2]+ show the two fluoro ligands to betrans to each other. The purple crystals are monoclinic in the space groupC2/c-C 2h 6 , witha=11.409(3),b=9.319(2),c=10.260(3) Å,β=128.73(2)° andD c =1.73 g cm−3 forZ=4. Least-squares refinement based on 1341 independent observed reflections resulted in a finalR of 0.026. The molecule lies on a crystallographic two-fold axis, and the Cr-F, Cr-N, and Cr-O bond lengths are 1.885(1), 2.044(2), and 1.997(2) Å respectively. It is suggested that the ill-defined shoulder in the visible electronic spectrum of this complex is indicative of atrans dihalo geometry.
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    The X-ray crystal structure of 3-ammonium-4-hydroxyphenylarsonic acid chloride dihydrate (1983)
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    Journal of chemical crystallography 13 (1983), S. 263-272 
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    Notes: Abstract The X-ray crystal structure of 3-ammonium-4-hydroxyphenylarsonic acid chloride dihydrate has been determined from single-crystal diffraction data. The compound crystallizes in the orthorhombic space groupPna 21 with four molecules in a unit cell of dimensionsa=17.712(7),b=13.468(4), andc=4.798(2) Å. The structure was solved by the Patterson method and refined to a finalR value of 2.1%. The average C-C phenyl distance is 1.393 Å, but two bonds are somewhat shorter than the others. This, coupled with the fact that the C-O and C-As bonds are shorter than normal, makes it appear as if there is a minor resonance contributor of a keto form. The C-N bond length of 1.443 Å is intermediate between values found in aminophenols and other ammoniumphenols. The H2AsO3 group is nearly tetrahedral, with the double-bonded oxygen rotated 9° out of the phenyl plane about the C-As bond. There is an extensive hydrogen-bonding system, involving every one of the OH and NH hydrogens, through the chloride and the waters of crystallization.
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    Crystal and molecular structures of two polymorphs of 4-methyl-2-nitroacetanilide (MNA) (1983)
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    Journal of chemical crystallography 13 (1983), S. 279-292 
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    Notes: Abstract The crystal and molecular structure of white (MNA-1) and yellow (MNA-3) forms of 4-methyl-2-nitroacetanilide have been determined by X-ray diffraction techniques. The crystals of MNA-1 are monoclinic,a=10.421(2),b=9.980(2),c=9.568(2) Å,β=99.51(2)°, space groupP21/c,Z=4. Crystals of MNA-3 are triclinic,a=17.956(2),b=12.908(2),c=4.039(1) Å,α=93.13(2)°,β=83.71(2)°, γ=90.77(2)°, space groupP¯1,Z=4. Both structures were solved by direct methods using theShelx-76 system of programs, and refined using full-matrix least squares. The number of unique reflections used in refinement and the finalR values are: MNA-1, 1545, 0.067; MNA-3, 3127, 0.065. The two distinct molecules in MNA-3 have intramolecular hydrogen bonds and different molecular conformations, although both are fairly planar, and each type is closely packed in columns of parallel molecules along thec direction. In MNA-1 the C=O⋯H-N geometry is indicative of intermolecular hydrogen bonding and the molecules adopt a conformation in which the nitro and amide groups lie in planes at approximately 45° to the benzene ring.
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    Crystal and molecular structures of di-µ-azido-bis-[N,N,N′,N′-tetramethylethylenediamine azido copper(II)] (1983)
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    Journal of chemical crystallography 13 (1983), S. 303-310 
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    Notes: Abstract The title compound has been synthesized and its structure at room temperature has been solved. It crystallizes in the space groupP21/c, witha=9.581(5),b=13.746(4),c=8.869(1) Å, β=101.000(5)°, andZ=2. The structure was refined toR=0.029 from 1738 reflections. It consists of centrosymmetric dimeric units with two asymmetric end-to-end azido bridges. Each copper(II) ion is fivefold coordinated in the form of a slightly distorted square-based pyramid CuN5. The apical position is occuped by a nitrogen atom of the azido bridge with a Cu-N apical bond of 2.456(6) Å. The Cu-N bond with the azido bridge in the basal plane is 1.979(5) Å. The intradimer Cu⋯Cu distance is 5.004(2) Å. The magnetic properties and the X-band EPR spectrum are interpreted in the light of these structural data.
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    The crystal structure of racemicdl-penicillamine and a spectroscopic study ofd-(−)-penicillamine (1983)
    Springer
    Journal of chemical crystallography 13 (1983), S. 333-353 
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    Notes: Abstract The X-ray crystal structure of a racemic mixture of D- and L-penicillamine has been determined. Crystals are monoclinic,P21/c (No. 14), with cell dimensionsa=11.624(3),b=5.919(1),c=11.482(2) Å,β=114.48(2)°, andZ=2, based on the racemate. The structure was determined by standard methods and refined toR 1=0.0666,R 2=0.0726 for 985 independent reflections. Bond lengths and bond angles do not differ from those in similar structures. Mass spectra and1H and13C NMR spectra are reported ford-penicillamine, and detailed infrared and Raman spectra are reported for solidd-penicillamine hydrochloride,d 5-d-penicillamine hydrochloride,d-penicillamine,d 4-d-penicillamine, anddl-penicillamine. The Raman spectrum ofd-penicillamine in H2O solution as a function of pH is also reported.
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    The crystal structure of LiBr·(CH3OCH2CH2OCH3)2 (1984)
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    Journal of chemical crystallography 14 (1984), S. 29-34 
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    Notes: Abstract The crystal structure of LiBr·(CH3OCH2CH2OCH3)2 has been determined from counter data and refined by full-matrix least-squares techniques. The crystals belong to the monoclinic space groupC2/c (C 2h 6 , No. 15) witha=13.518(4),b=8.007(3),c=12.252(4) Å,β=98.08(2)°, andD calc=1.35 gcm−3 forZ=4. The finalR value for 489 observed reflections is 0.033. The lithium and bromine atoms lie on a crystallographic two-fold axis. The structure consists of discrete LiBr·(CH3OCH2CH2OCH3)2 units. The Li-Br separation is 2.57(1) Å. The two DME molecules are coordinated to the lithium atom through the four oxygen atoms at an average Li⋯O separation of 2.09(3) Å.
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    Synthesis and structure of (η5-C5H5)2Hf(η1-NC4H4)2 (1984)
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    Journal of chemical crystallography 14 (1984), S. 21-28 
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    Notes: Abstract The crystal structure of (η5-C5H5)2Hf(η1-NC4H4)2 has been determined from X-ray data measured by counter methods. The title compound is isostructural with (η5-C5H5)2Zr(η1-NC4H4)2, and crystallizes in the monoclinic space groupP21/c (C 2h 5 , No. 14) with unit cell constantsa=9.605(3),b=8.174(3),c=19.487(4) Å, β=90.85(3)°, andZ=4 forD c=1.91 gcm−3. Full-matrix least-squares refinement gave a finalR value of 0.068 for 2154 independent observed reflections. The two cyclopentadienyl rings are η5-coordinated to the hafnium atom at an average Hf-C(η5−) distance of 2.51(1) Å. The Hf-N-centroid (σ-pyrrolyl) angles average 166°.
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    Crystal and molecular structure of dithiobiuret (1972)
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    Journal of chemical crystallography 2 (1972), S. 151-158 
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    Notes: Abstract The crystal and molecular structure of dithiobiuret (S2C2N3H5) has been determined and refined from 1020 intensities measured by counter techniques at room temperature. The full-matrix refinement, including anisotropic temperature factors for the non-hydrogen atoms and isotropic temperature factors for the hydrogen atoms, converged to a finalR of 0·033. The structure consists of almost planar molecules in thetrans configuration with essentially only van der Waals interactions between molecules. The two independent C-S distances are 1·702(3) and 1·673(3) Å. The internal C-N distances are 1·386(4) and 1·367(4) Å, whereas the external C-N distances are 1·331(4) and 1·309(4) Å. The unit cell parameters area = 4·081(1),b = 17·684(5),c = 8·222(3) Å and β = 100·56(2) °;Z = 4,D m =D c = 1·54 gcm−3; the space group isP21/c.
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    Crystal and molecular structure of 3,5-bis(N,N-diethylimonium)-1,2,4-trithiolane-tetraiododi-μ-iododiinercurate(II) (1972)
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    Journal of chemical crystallography 2 (1972), S. 183-188 
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    Notes: Abstract The crystal and molecular structure of 3,5-bis(N,N-diethylimonium)-1,2,4-trithiolane-tetraiododi-μ-iododimercurate(II), (S3C2N2(C2H5)4)Hg2I6, has been determined from a single-crystal X-ray diffraction study. The monoclinic unit cell, space groupP21/c, witha = 12·574(3),b = 15·777(4),c = 14·560(4) Å, and β = 90·83(4) °, contains four formula-units. Three-dimensional intensity data were collected on an automatic diffractometer. Atomic parameters were refined by full-matrix least-squares methods to a conventionalR value of 0·05 for 1380 independent non-zero reflexions. The structure consists of (3,5-bis(N,N-diethyl-imonium)-1,2,4-trithiolane)2+ and Hg2I 6 2− ions. The cation contains a five-membered ring, S-S-C-S-C, which can be formed by oxidation of dithiocarbamato and thiuramdisulfide complexes.
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    Crystal and molecular structure of 1,N6-ethenoadenosine hydrochloride (1984)
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    Journal of chemical crystallography 14 (1984), S. 45-57 
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    Notes: Abstract The X-ray structure of 1,N 6-ethenoadenosine hydrochloride, C12H14N5O4Cl, has been determined from three-dimensional diffractometer data and refined by full-matrix least-squares techniques. The crystals are monoclinic:P21 No. 14,a=6.1540(5),b=18.511(1),c=6.7412(4) Å,β=112.602(5)°,andZ=2; finalR=0.045 for 2662 observed reflections. The crystal and molecular structure of ∈ Ado·HC1 is very similar to that of Ado·HC1. On the other hand, the dimensions and conformation of the ∈ Ado·H+ cation are drastically different from those of Et ∈ Ado·H+. The ∈ adenosine·H+ moiety is not planar but has an S shape. The ribose is 2′-endo-3′-exo puckered, with ag + side chain; the glycosidic torsion angle is in theanti region. The structure contains a three-dimensional network of H bonds in which also C-H⋯A interactions seem to play an important role. There is no base stacking in the structure.
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    N,N′-(1,2-phenylene)bis(pyridoxal-hydrochlorideiminato)copper(II): crystallographic and spectroscopic studies (1984)
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    Journal of chemical crystallography 14 (1984), S. 129-142 
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    Notes: Abstract (C22H22CuN4O4Cl2 2·7H2O is triclinic,C i− 1 t-P1. Unit cell dimensions at 293 K area=12.028(3),b=20.378(6),c=11.387(3) Å, α=113.10(2),β=84.13(2), γ=95.99(2)°,V=2547.5 0A3,D c =1.573 Mg. m−3, andZ=2. The structure has been determined from single-crystal data collected with a four-circle diffractometer and refined from 3904 reflections down toR=0.054 andR w =0.058. The asymmetric unit is built from two independent A and B molecules in which the copper atom has a square pyramidal environment in A and an octahedral one inB. Intermolecular Cu-O (hydroxymethyl groups) contacts observed in the solid state are partially present in aqueous solutions.
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    Structural studies of low-valent metal-fluorocarbon complexes (1972)
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    Journal of chemical crystallography 2 (1972), S. 281-290 
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    Notes: Abstract The crystal structure of bis(triphenylphosphine)hexafluoroacetone nickel(0), (Ph3P)2 , has been determined. The crystals are monoclinic: space group P21/n, a=18·123(5), b=19·879(5), c=9·745(2) Å, β=93·46(2)° and Z=4. X-ray data were collected by counter methods using MoKα radiation, and least-squares refinement led toR = 0·087 for the 1406 independent reflexions for which ¦F0¦2 〉 2σ(¦F0¦2). In the complex, the hexafluoroacetone molecule is associated with the nickel atom by sideways coordination of the C=O group to form a three-membered ring in which the bond lengths are Ni-C, 1·89(2), Ni-O, 1·87(1) and C-O, 1·32(2) Å. The whole Ni, P, P, C, O coordination group forms an approximate plane with the two CF3 groups projecting on either side.
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    Vibrational analysis of methanol (1972)
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    Journal of chemical crystallography 2 (1972), S. 17-22 
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    Notes: Abstract Using the proper geometry of methanol, a 16-parameter valence force field has been calculated for CH3OH, CD3OH, CH3OD and CD3OD.
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    Studies in molecular structure, symmetry and conformation VI. Crystal and molecular structure of 1-aminocyclopentane carboxylic acid monohydrate (1972)
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    Journal of chemical crystallography 2 (1972), S. 53-66 
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    Notes: Abstract 1-aminocyclopentane carboxylic acid monohydrate is monoclinic: space groupP21/c,a = 11·24,b = 6·27,c = 11·22 Å and β = 97·6 °. The crystal structure was solved by the symbolic addition method and refined to anR factor of 12·1%. The cyclopentane ring is disordered; one of the carbon atoms exists in two alternative sites, leading to two possible conformations both of which are of the envelope type.
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    Crystal structure of 4,5-dinitronaphthalic anhydride (1972)
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    Journal of chemical crystallography 2 (1972), S. 79-87 
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    Notes: Abstract The structure of 4,5-dinitronaphthalic anhydride was determined in three dimensions. The molecule is not planar, the carbonyl oxygens being out of the plane of the naphthalene ring system by -0·29 and 0·26 Å. Electronic and infrared spectra seem to indicate that this deviation is not peculiar to the crystalline state. The compound crystallizes in space groupP21/c with unit cell dimensions ofa = 8·096,b = 8·813,c = 15·11 Å, and β = 92·47 °. The finalR index was 5·4%.
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    Structure of a novel fluxional molecule: 1,2,3-trithia-[3]-ferrocenophane (1972)
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    Journal of chemical crystallography 2 (1972), S. 107-114 
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    Notes: Abstract The crystal and molecular structure of 1,2,3-trithia-[3]-ferrocenophane has been determined from three-dimensional X-ray data collected by counter techniques. The molecule consists of two nearly parallel, eclipsed cyclopentadienyl rings linked by an S3 bridge. The material crystallizes in the monoclinic space groupP21/c with unit cell parametersa = 9·628(3),b = 9·347(4),c= 11·408(4) Å, β = 96·70(3) °. The structure was solved by standard techniques and the least-squares refinement converged to a conventionalR factor of 9·6 %.
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    Crystal and molecular structure of bis(N,N-di-n-butyldithiocarbamato)copper(III) triiodide (1972)
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    Journal of chemical crystallography 2 (1972), S. 189-196 
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    Notes: Abstract The crystal and molecular structure of bis(N,N-di-n-butyldithiocarbamato)-copper (III) triiodide, Cu(S2CN(C4H9)2)2 +I3 −, has been determined from a single-crystal X-ray diffraction study. The monoclinic unit cell, space groupP21/c,a = 14·026(6),b = 8·62(1),c = 25·015(9) Å, β = 95·35(5) °, contains four formulaentities. Three-dimensional intensity data were obtained from Weissenberg photographs. Atomic parameters were refined by full-matrix least-squares methods to a conventionalR value of 0·083 for 950 independent non-zero reflexions. The structure contains two symmetry-independent cations. In both cations, the copper atom is in planar coordination with four sulphur atoms, the mean Cu(III)-S bond length being 2·22(2) Å. Cu(III)-S distances are about 0·08 Å less than Cu(II)-S distances in comparable complexes.
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    Precision neutron diffraction structure determination of protein and nucleic acid components. VIII: the crystal and molecular structure of the β-form of the amino acidl-glutamic acid (1972)
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    Journal of chemical crystallography 2 (1972), S. 225-233 
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    Notes: Abstract A neutron diffraction study of the β-form of L-glutamic acid, C5H9NO4, has been carried out. The structure is orthorhombic: space groupP212121,a= 5·159(5),b= 17·30(2),c= 6·948(7) Å andz = 4. Least-squares refinements based on 803 reflexions led to a final conventionalR value of 0·026, and bond lengths involving hydrogen atoms have been determined with an average precision of 0·004 Å. The molecule is in the zwitterion form, and no intramolecular hydrogen bonds have been found. The hydrogen atom involved in a strong hydrogen bond between two carboxyl groups in adjacent molecules (0 ... 0 distance 2·519(2) Å) is covalently bonded to the carboxyl group belonging to the side chain of the amino acid. This side chain is buckled with Cδ gauche to Cα with respect to the C β —C γ bond. The bond angles involving carbon atoms in the side chain are accordingly strained.
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    Crystal and molecular structure of 2-bromobenzo[b]indeno[1,2-e]pyran (1972)
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    Journal of chemical crystallography 2 (1972), S. 243-250 
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    Notes: Abstract 2-bromobenzo[b]indeno[1,2-e]pyran crystallizes in the monoclinic system: space groupP21/c,a = 7·508,b = 5·959,c= 26·172 Å, β = 92·55 °. The structure has been determined by the heavy-atom method and refined by full-matrix least squares toR = 0·072 for 1027 observed reflections. The molecule is non-planar; the maximum deviations from the best plane occur at both ends of the length of the molecule, which results in distortion of the central portion from the expected geometry. The closest approach of two molecules, those related by a 21 axis, is 3·5 Å.
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    Crystal and molecular structure of tricyclohexylphosphineethylidenenickel tricarbonyl: a reaction product of Ni(CO)4 and (C6H11)3P=(CH)CH3 (1972)
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    Journal of chemical crystallography 2 (1972), S. 271-279 
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    Notes: Abstract The structure of tricyclohexylphosphineethylidenenickel tricarbonyl, (C6H11)3P(CH)CH3.Ni(CO)3, has been determined by direct methods from 5858 automatic diffractometer data, and refined anisotropically to a finalR value of 0·094 (including hydrogen atoms). The crystals are monoclinic, space group P21/n, with a=10·670(1), b=13·879(2), c=16·222(2) Å, β=91·80(1)° and z=4. The main feature of the structure determination is the confirmation of the predicted arrangement of the ligand with its bonding to nickel via the secondary carbon of ylid-ligand. This carbon and the nickel atoms show approximate tetrahedral geometry. There seems to be no direct interaction between phosphorus and nickel (closest approach distance is 3·30 Å). The nickel-carbon distance (2·10 Å) is longer than any other Ni-C(sp3) distance previously reported.
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    Crystal and molecular structure of triphenylphosphine (N,N-diethyldithiocarbamato)gold(I) (1972)
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    Journal of chemical crystallography 2 (1972), S. 7-15 
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    Notes: Abstract The crystal and molecular structure of triphenylphosphine (N,N-diethyldithio-carbamato) gold(I), (C6H5)3PAuSSCN(C2H5)2, has been determined by three-dimensional X-ray methods. The compound crystallizes in the monoclinic space groupP21/c witha = 13·547(1),b = 12·277(1),c = 14·013(1) Å, β = 90·81(1) ° andZ = 4. Three-dimensional intensity data were collected on an automatic diffracto-meter. Atomic parameters were refined by full-matrix least-squares methods to a conventionalR value of 0·04 for 2318 non-zero observed reflexions. In this complex the diethyldithiocarbamate moiety acts as a monodentate ligand, the double-bond distance being 1·68(1) Å and the bond involving the sulphur atom that is coordinated to the gold atom being 1·75(1) Å. The gold atom is linearly coordinated, the angle being 175·7(1) ° and the and distances being 2·338(3) and 2·251(3) Å, respectively.
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    Crystal structure of 3-methylrhodaninecopper(I) iodide (1972)
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    Journal of chemical crystallography 2 (1972), S. 23-29 
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    Notes: Abstract The crystal structure of the copper(I) complex has been determined by a three-dimensional X-ray analysis. The monoclinic unit cell, space groupP21/c,a = 4·195(1),b = 15·581(2),c = 13·885(2) Å and β = 114·9(1) °, contains four formula-units. Intensities were collected on an automatic diffractometer. The structural parameters were refined by full-matrix least-squares methods to a conventionalR value of 0·07 for 1809 non-zero observed reflexions. In this complex, the copper atom is in tetrahedral coordination with three iodine atoms and the sulphur atom of the thiocarbonyl group of the ligand. The iodine atom is coordinated with three copper atoms. The distances are 2·683(2), 2·627(2) and 2·665(2) Å. The distances between neighbouring copper atoms are 3·008(3) and 2·960(3) Å and the corresponding angles are 68·44(6) and 68·02(6) °, suggesting weak copper-copper interactions in this complex.
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    Crystal and molecular structure of calcium 2,4,6,8-cyclooctatetraene-1, 2-dicarboxylate dihydrate (1972)
    Springer
    Journal of chemical crystallography 2 (1972), S. 41-51 
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    Notes: Abstract Calcium 2,4,6,8-cyclooctatetraene-1,2-dicarboxylate dihydrate, CaC8H6(COO)2. 2H2O, crystallizes in the triclinic space groupP¯1 (C i 1) with unit cell dimensions:a = 6·270(3),b = 7·767(4),c = 12·141(7) Å, α = 91·10(2), β = 100·21(2), γ = 99·76(2) °;V c = 572·64 Å3,Z = 2,D m = 1·520(9),D c = 1·544 g cm−3. The anion has an approximate 2-fold axis of symmetry to which bond lengths, angles and dihedral angles conform within experimental error. The cyclooctatetraene ring has a tub shape, similar to that found in other cyclooctatetraene structures, with its average bond lengths of 1·46 Å and 1·34 Å for single and double bonds respectively in good agreement with earlier values for similar molecules. The Ca2+ cation is coordinated by eight oxygen atoms (six carboxylate, two water) in a distorted tetragonal antiprism with distances ranging from 2·30 to 3·07 Å. All hydrogen atoms were located; the water hydrogens form a layer-like network of hydrogen bonds linking the water and carboxylate oxygens approximately perpendicular to the z axis. The distances range from 2·74 to 2·96 Å.
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    Crystal structure of 3-phenyl-7-bromoisoxazolo[4,5-d]pyridazin-4(5H)-one (1972)
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    Journal of chemical crystallography 2 (1972), S. 89-97 
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    Notes: Abstract The crystal and molecular structure of 3-phenyl-7-bromoisoxazolo[4,5-d]-pyridazin-4(5H-one, C11H6BrN3O2, has been determined from two- and three-dimensional X-ray data and refined by Fourier and least-squares methods toR = 0·101 for 1187 observed reflexions. Crystals of 3-phenyl-7-bromoisoxazolo-[4, 5-d]pyridazin-4(5H)-one are monoclinic:a = 7·67,b = 6·84,c = 20·52 Å, β = 91·5 °,Z = 4, space groupP21/c. The benzene ring makes an angle of 4·5 ° with the plane of the isoxazole ring, and the other part of the molecule is slightly non-planar. The bond distances and angles compare well with those of other similar molecules. Two N-H...O hydrogen bonds join the two molecules related by a centre of symmetry. Close molecular packing is found in layers parallel to (100).
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    Crystal structure, absolute configuration and stereochemistry of nupharidine hydrobromide (1973)
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    Journal of chemical crystallography 3 (1973), S. 3-13 
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    Notes: Abstract An X-ray diffraction study of nupharidine hydrobromide has been carried out in order to obtain an unequivocal solution to the question of the N-oxide configuration. Nupharidine hydrobromide (C15H24BrNO2) crystals are orthorhombic, space groupP212121 withz = 4. The unit cell constants at 22 ± 3 ° area = 13·419(2),b = 13·668(4),c = 8·731(2) Å (CuKα1, λ = 1·54051 Å). Three-dimensional intensity data, to the limit 2θ = 145 ° for CuKα1, were measured on a GE XRD-490 automatic diffractometer equipped with Ni-Co balanced filters for monochromatization. The crystal structure was solved by the heavy-atom method and refined by least squares to anR of 0·06 for 1960 reflections. X-ray analysis clearly established that (a) the quinolizidine N-oxide system is built of twocis-fused chairs, (b) the methyl and the furan substituents occupy the equatorial position and (c) the absolute configuration indicated by the chemical methods is in agreement with the X-ray work. The stereochemical aspects of the Polonovski elimination reaction in the conversion of (+) nupharidine to Δ6-dehydrodeoxynupharidine has been studied in the light of these X-ray results.
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    Crystallographic and spectroscopic studies on ethylenediaminetetraacetic acid (edta) (1973)
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    Journal of chemical crystallography 3 (1973), S. 15-23 
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    Notes: Abstract β-ethylenediaminetetraacetic acid crystallizes in the monoclinic system:a = 13·273(4),b = 5·575(7),c = 16·110(6) Å, β = 96·26(3),Z = 4,C2/c. The structure has been determined by direct methods with CuKα diffractometer data, and refined by full-matrix least squares toR = 0·057 for 755 observed reflexions. The molecule exists in acis conformation and possesses two-fold symmetry, the diad axis passing through the central C—C bond. The nitrogen atom is protonated, and takes part in a bifurcated intramolecular hydrogen bond. A short (2·46 Å) hydrogen bond links the oxygen atoms of adjacent molecules.
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    Stereochemistry of benzophenone derivatives: crystal and molecular structure of 3,3′-dibromobenzophenone (1973)
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    Journal of chemical crystallography 3 (1973), S. 25-35 
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    Notes: Abstract The structure of 3,3′-dibromobenzophenone has been reinvestigated using new three-dimensional data. Crystals of 3,3′-dibromobenzophenone are orthorhombic:a = 4·05,b = 11·74,c = 24·80 Å,Z = 4, space groupPbcn. The structure has been refined by three-dimensional methods, including anisotropic full-matrix least squares, to anR index 0·104. The conformation of isolated molecules of benzophenone,pp′-dimethoxy benzophenone and 3,3′-dibromobenzophenone have been calculated by semi-empirical methods, and the results are compared with those obtained from X-ray crystallographic investigations on these compounds. It has been found that the calculated geometries of isolated molecules of benzophenone and its derivatives are different from those observed in the crystal structures of these compounds.
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    Crystal and molecular structure of chloro(2,2′,2″-terpyridine)palladium(II)chloride dihydrate, C15H15Cl2N3O2Pd (1973)
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    Journal of chemical crystallography 3 (1973), S. 47-54 
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    Notes: Abstract The crystal and molecular structure of chloro(2,2′,2″-terpyridine)palladium(II)-chloride dihydrate, C15H15Cl2N3O2Pd, has been determined by single crystal X-ray diffraction techniques. The crystals are orthorhombic: space groupPna21,a = 17·217(9),b = 14·026(8),c = 6·801(5) Å,Z = 4. Least-squares refinement of 2064 non-zero manually gathered diffractometer reflexions was carried out to a conventional unweightedR of 0·069. The molecule consists of a basically planar 4-coordinate [Pd(terpy)Cl]+ cation and a Cl− anion. The molecules are packed in a layer structure in which the average separation is about 3·4 Å, the closest approach being 3·13 Å between a palladium atom and one of the nitrogen atoms of a neighboring molecule. Bond distances are within acceptable limits of predicted values. Deviations from planarity in the coordinated terpyridine ligand are presumably due to its steric limitations and are similar to those found in other terpyridine complexes.
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    Crystal structure and absolute configuration of yohimbine hydrochloride, C21H27ClN2O3 (1973)
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    Journal of chemical crystallography 3 (1973), S. 37-45 
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    Notes: Abstract Yohimbine (C21H26N2O3) is an important indole alkaloid found in the Indian snake rootrauwolfia serpentina, and is very closely related to reserpine. Yohimbine hydrochloride (C21H27ClN2O3) is orthorhombic:P212121,a = 11·54,b = 24·88,c = 7·00 Å,Z = 4. X-ray diffraction data to a Bragg angle of 80 ° were collected on a G.E. diffractometer using CuKα radiation. The structure was solved by direct methods, and refined to a reliability index of 9·9 % by the block-diagonal least-squares method. Yohimbine has a ring system very similar to that of reserpine, though the conformations of the ringsC andD about the C—N bond are different in the two molecules. The absolute configuration of the molecule, determined by X-ray anomalous scattering, confirms the 3α, 15α, 20β configuration assigned earlier by conformational analysis.
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    Molecular structure of 4-dimethylaminodiphenyl sulphide (1973)
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    Journal of chemical crystallography 3 (1973), S. 65-68 
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    Crystal and molecular structure ofo-chlorobenzylidenemalononitrile (1973)
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    Journal of chemical crystallography 3 (1973), S. 55-64 
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    Notes: Abstract The crystal structure ofo-chlorobenzylidenemalononitrile, C10H5ClN2, has been determined by X-ray crystallographic analysis. The compound crystallizes in the monoclinic space groupP21/c, with unit cell dimensionsa = 3·971,b = 21·140,c = 10·747 Å, β = 95·29 °;Z = 4. The structure was solved by matching an assumed molecular shape to the near-origin peaks of a sharpened vector map, the detail being established by Fourier syntheses. Refinement by full-matrix least squares converged to an indexR of 0·097 for 1729 reflections from CuKα Weissenberg photographs. The molecular components, the phenyl and malononitrile groups, are individually planar but mutually tilted with a dihedral angle of 12·7 °. The deviation from planarity is related to steric hindrance between the malononitrile group and theortho-hydrogen of the phenyl ring.
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    ThePoranthera corymbosa alkaloids, I. Crystal and absolute molecular structure of porantherine hydrobromide (1973)
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    Journal of chemical crystallography 3 (1973), S. 79-86 
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    Notes: Abstract The alkaloid porantherine, C15H23N, has been isolated fromPoranthera corymbosa Brogn. (family Euphorbiaceae). It forms a stable hydrobromide which crystallizes in the orthorhombic space groupP212121, with cell dimensionsa=11·689,b = 15·190 andc = 7·721 Å. Its structure has been solved by the heavy-atom method and refined to anR of 0·063. The molecular skeleton has the form of a tertiary amine, with three fused six-membered rings centred on the nitrogen atom and a two-carbon atom bridge which holds the whole molecule rigid. The absolute configuration has been determined from the differences between Bijvoet pairs of reflexions.
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    Crystal structure of 5,5-dimethyl-2-p-bromophenylimino-Δ3-1,3,4-oxadiazoline (1973)
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    Journal of chemical crystallography 3 (1973), S. 71-78 
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    Notes: Abstract Oxidation of acetone-4-p-bromophenylsemicarbazone with lead tetraacetate yields only one isomer of 5,5-dimethyl-2-p-bromophenylimino-Δ3-1,3,4-oxadiazoline, C10H10BrN3O. Crystals of this compound are triclinic, space groupP¯1,a = 5·91(1),b = 9·52(1),c = 11·59(2) Å, α =114·1(1) °, β = 93·5(1) ° and γ = 108·8(1) °;z = 2 and the chemical composition is C10H10BrN3O. Of 2306 independent reflexions examined, 877 were strong enough to be measured with integrated precession photographs using MoKα radiation. The structure was refined using a full-matrix least-squares program to a finalR value of 0·064. The structure consists of planar phenyl and oxadiazoline rings, with a van der Waals interaction between a phenyl hydrogen atom and oxygen atom of the five member ring preventing the two rings from being co-planar; the H(13)-O(1) separation is 2·47 Å. TheZ-configuration of the product suggests a specific mechanism for the ring closure involving an organolead intermediate.
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    ThePoranthera corymbosa alkaloids, II. Molecular structure and absolute configuration of porantheridine hydrobromide (1973)
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    Journal of chemical crystallography 3 (1973), S. 87-93 
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    Notes: Abstract Crystals of the hydrobromide of the alkaloid designated porantheridine, C15H27NO, isolated from the plantPoranthera corymbosa Brogn. (family Euphorbiacaea), belong to the space groupP212121, with cell dimensionsa= 10·059,b = 16·704 andc = 9·629 Å. The crystal structure was solved by the heavy-atom method and refined with 624 reflexions to a residual of 0·078. The molecule consists of three six-membered rings fused on to a common central nitrogen atom; one ring contains an oxygen atom with ann-propyl group and a methyl group substituted on the vicinal carbon atoms. The rings have thechair conformation, two being fusedtrans to each other andcis to the third. The absolute configuration was determined using the anomalous scattering power of the bromine atom.
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    Crystallographic studies of dihalogeno-tetramethylethylenediamine complexes of zinc, cadmium and mercury. I: crystal and molecular structure of dichloro-(N,N,N′,N′-tetramethylethylenediamine)zinc(II) (1973)
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    Journal of chemical crystallography 3 (1973), S. 95-102 
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    Notes: Abstract The crystal structure of dichloro-(N,N,N′,N′-tetramethylethylenediamine)zinc(II), C6H16Cl2N2Zn, has been determined from 1684 reflexions measured on a Siemens four-circle diffractometer (A.E.D.) using the ω/2θ-scan technique and CuKα radiation. The crystals are monoclinic, space groupP21/c,a = 7·716(3),b = 13·335(9),c =11·545(5) Å, β = 105·59(6) ° andZ = 4. The structure was solved by Fourier methods, and refined by full-matrix least squares to a finalR (conventional) of 6·7 %. Anisotropic thermal parameters were evaluated for the non-hydrogen atoms, but the hydrogen atoms were assigned the equivalent isotropic thermal parameters of the carbon atoms to which they were bonded. The geometry around the zinc atom is distorted tetrahedral, with the Zn-Cl and Zn-N average bond lengths of 2·207(4) and 2·08(1) Å respectively.
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    Crystal structure of a spirophosphonium compound, C24H18ClN2P,CH3OH (1973)
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    Journal of chemical crystallography 3 (1973), S. 103-114 
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    Notes: Abstract 10,10′-(5H,5′H)-spirobiphenophosphazinium chloride is one of the few examples of a spirophosphonium salt reported in the literature. This compound crystallized in space groupP21/c witha = 12·293(7),b = 13·279(8),c = 17·56(1) Å, β = 130·43(3) ° andZ = 4. The finalR index was 0·057. The results of the X-ray analysis indicated that this phosphorus heterocycle may indeed possess aromatic character. This contention was supported in solution by a31 P nmr study.
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    Crystal and molecular structure of 2,5-dimethyl-3,4-diacetylfuran (1973)
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    Journal of chemical crystallography 3 (1973), S. 115-123 
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    Notes: Abstract The crystal and molecular structure of 2,5-dimethyl-3,4-diacetylfuran has been determined by direct methods using CuKα. photographic data. Refinement by full-matrix least-squares methods gave a finalR factor of 0·097. The crystals are monoclinic: space groupP21/c,a =14·92(2),b = 4·09(1),c =16·68(3) Å and β = 109·7(5) °;Z = 4. The furan ring of the molecule is planar, and the exocyclic atoms bound to the atoms of the ring lie close to the ring plane. The planes of the acetyl groups are tilted by 16 ° and 47 ° with respect to the ring plane. The exocyclic bond angles of this compound are significantly different from the equivalent angles in furan.
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    Crystal and molecular structure of 2,5-dimethyl-3,4-diacetylpyrrole (1973)
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    Journal of chemical crystallography 3 (1973), S. 127-137 
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    Notes: Abstract An X-ray crystallographic study of 2,5-dimethyl-3,4-diacetylpyrrole showed that the crystals are monoclinic, space groupP21/n,a = 10·01(3),b = 12·93(3),c = 7·41(2) Å and β = 91·5(5) °. The crystal structure was solved by direct methods and refined by least squares to a finalR factor of 0·13. The values determined for the bond distances and angles of the pyrrole ring are in good agreement with the values reported in the literature. However, there are significant changes in the exocyclic bond angles of the atoms of the ring. The planes of the acetyl groups are tilted with respect to the ring plane, forming dihedral angles of 22 ° and 40 °.
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    ThePoranthera corymbosa alkaloids. III. Molecular structure and absolute configuration of poranthericine hydrobromide (1973)
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    Journal of chemical crystallography 3 (1973), S. 139-146 
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    Notes: Abstract Crystals of the hydrobromide of poranthericine, C15H27NO, an alkaloid isolated from the plantPoranthera corymbosa Brogn. (family Euphorbiaceae) were found to belong to the orthorhombic space groupP212121, with unit cell dimensionsa = 12·761,b = 15·144 andc = 8·030 Å, andZ = 4. The structure was solved by the heavy-atom method and refined with 1276 reflections to a residual of 0·091 The molecule was found to consist of three saturated six-membered rings fused on to a common central nitrogen atom, with methyl, ethyl and hydroxyl groups attached to the periphery. All rings had thechair conformation and were fusedtrans to one another. The absolute configuration was determined using the anomalous scattering power of the bromine atom.
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    Studies in molecular structure, symmetry and conformation VII. Crystal structure of 4,4′-diaminodiphenylsulphide (1973)
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    Journal of chemical crystallography 3 (1973), S. 147-155 
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    Notes: Abstract The crystal structure of 4,4′-diaminodiphenylsulphide, C12H12N2S, has been determined by three-dimensional X-ray methods. The crystals are orthorhombic, with space-groupP212121,a = 9·874(6),b = 19·445(9),c = 5·876(6) andZ= 4. The structure was solved by the heavy-atom method and refined by full-matrix least squares to anR value of 0·074. The molecules are held together by hydrogen bonds of the N-H ⋯ N type, and form chains parallel to theb axis.
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    Crystal and molecular structure of bis-tetraphenylarsonium-tris-(cis-1,2-dicyano-1,2-ethylenedithiolato)Fe(IV) (1973)
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    Journal of chemical crystallography 3 (1973), S. 157-169 
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    Notes: Abstract The crystal structure of bis-tetraphenylarsonium-tris-(cis-1,2-dicyano-1,2-ethylenedithiolato)Fe(IV), [(C6H5)3As]2Fe[S2C2(CN)2]3, has been determined using 3154 independent, non-zero reflexions collected by counter techniques. The substance crystallizes in the monoclinic system: space groupI2/a,a = 20·153(8),b = 13·411(5),c = 21·497(8) Å and β = 95·28(8) °;D m = 1·41(2),D c = 1·43 g cm−3 andZ = 4. The structure consists of Ph4As+ cations in general positions and tris-(cis-1,2-dicyano-1,2-ethylenediothiolato)Fe(IV) anions on two-fold axes. Although the coordination around the arsenic atom is tetrahedral, the overall symmetry of the cation is 1 (C 1), probably because the phenyl rings are rotated to accommodate the requirements of packing. The coordination of the six sulphur atoms about the iron atom is trigonal antiprismatic, approximating closely to an octahedron: for any pair oftrans sulphur atoms, the S-Fe-S angle is about 171 °.
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    Crystal and molecular structure of 2β,3α-di(ethoxycarbonyl)-2,3,4aα,6,7,8aα-hexahydro-p-dioxino[2,3-e]-p-dioxin (Didox), C12H18O8 (1973)
    Springer
    Journal of chemical crystallography 3 (1973), S. 171-178 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Crystals of the title compound, C12H18O8, are orthorhombic:P212121,a = 7·260(5),b = 9·483(6),c = 20·199(6) Å,Z = 4. The structure has been solved from the Patterson synthesis, and refined to anR-factor of 8·4% by full-matrix least-squares methods. The 6-membered rings are each in thechair conformation and arecis-fused at the 4a, 8a ring-junction. The structure led to an explanation of an unusually large chemical shift in the nmr signal from one of the methylenic hydrogen atoms on C(7).
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    Crystal and molecular structure of bis(acetylacetonato) nickel(II)diethanol (1973)
    Springer
    Journal of chemical crystallography 3 (1973), S. 181-191 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound, Ni(C5H7O2)2· (C2H5OH)2, crystallizes in the triclinic system with unit cell dimensionsa = 8·923,b = 5·283,c = 9·522 Å, α = 81·4, β = 106·1 and γ = 103·3 °;Z= 1, space groupP¯1. The structure was solved by Fourier methods, and the 1557 three-dimensional counter diffraction intensity data (CuKα) were used in a least-squares refinement to a conventional unweightedR of 0·053. The nickel atom is surrounded by the four oxygen atoms of the two acetylacetone ligands and the two oxygen atoms of the ethanol molecules, forming a tetragonally-distorted octahedron with acetylacetone oxygen atoms at 1·997 and 2·026 Å and ethanol oxygen atoms at 2·140 Å. Parallel molecules are linked into columns along theb-axis by hydrogen bonds between the ethanol oxygen atom of one molecule and an acetylacetone oxygen atom of a neighboring molecule.
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    Crystal and molecular structure of diglycollic acid (1973)
    Springer
    Journal of chemical crystallography 3 (1973), S. 193-199 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of diglycollic acid has been determined by X-ray diffraction techniques and refined by full-matrix least squares, with three-dimensional counter data. The crystals are monoclinic:C2/c,a = 9·708(4),b = 3·938(3),c = 15·685(6) Å, β = 112·01(3) °, andZ = 4. The finalR-factor for 673 observed reflections is 0·050. The carboxyl groups are related by a two-fold axis, parallel tob, passing through the central oxygen atom of the molecule. Polymeric chains of molecules are formed by hydrogen bonding. The intermolecular O—O separation is 2·668 Å, and is consistent with the observed infrared spectrum of solid diglycollic acid.
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  • 88
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    Crystal structure of Zn[Cl2Ti(C5H5)2]2·2C6H6 (1973)
    Springer
    Journal of chemical crystallography 3 (1973), S. 201-207 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structure of crystals of the composition Zn[Cl2Ti(C5H5)2]2·2C6H6 has been determined from Patterson and Fourier syntheses of two projections, and refined toR = 0·117 by full-matrix three-dimensional least-squares methods. The crystals are orthorhombic:Pbcn,a = 18·45(5),b = 15·40(6),c = 11·35(3) Å,Z= 4. The complex consists of a central distorted ZnCl 4 2− tetrahedron linked along the Cl—Cl edges to two distorted TiCl2(C5H5)2 + tetrahedra in such a way that their centres are nearly collinear The two C6H6 molecules in the formulae unit may be regarded as benzene of crystallization.
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    Crystal structure of methyl β-D-hamameloside (1973)
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    Journal of chemical crystallography 3 (1973), S. 209-219 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of methyl β-D-hamameloside has been determined by direct methods. The trigonal crystals have the space groupR3. Referred to hexagonal axes, there are nine molecules in the non-primitive unit cell witha =b = 18·08(2),c = 7·22(2)Å. The molecule exists in the 1C-trans-chair conformation, with the mean C-C and C-O bond lengths being 1·531 and 1·428Å respectively. The mean value for the carbon bond angle is 110·2 °. The crystal structure is composed of columns of molecules hydrogen-bonded about 32 axes, and with van der Waals forces holding these columns together around the 31 and 3-fold axes.
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  • 90
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    Molecular and crystal structures of halopentaamminerhodium-(III) complexes, [Rh(NH3)5Cl]Cl2 and [Rh(NH3)5Br]Br2 (1973)
    Springer
    Journal of chemical crystallography 3 (1973), S. 235-245 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structures of the title compounds have been determined by three-dimensional single-crystal X-ray techniques. All crystallographic details are fully reported. The major chemical conclusion for the pair, [Rh(NH3)5Cl]Cl2 and [Rh(NH3)Br]Br2, is that neither Cl nor Br exert a static intramoleculartrans effect. Furthermore, the two halogens have the same static electronic structural effect on the [RhIII(NH3)5] fragment. The conclusions shed much light on spectroscopic, thermodynamic and kinetic data of other compounds.
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  • 91
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    Crystal and molecular structure of bis(tropolonato)-dioxo-(ethanol)uranium(vi) (1973)
    Springer
    Journal of chemical crystallography 3 (1973), S. 221-233 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Crystals of bis(tropolonato)-dioxo(ethanol)uranium(VI) are orthorhombic:a = 12·495(8),b = 8·817(7),c = 15·459(9) Å,Z = 4, space groupPnam. The structure was determined with MoKα diffractometer data by standard Patterson and Fourier methods, and was refined by full-matrix least-squares methods toR = 0·049 for 1289 observed reflexions. The coordination plane consists of the four tropolonato oxygen atoms and the oxygen from the ethanol ligand; the uranyl group is perpendicular to it. The molecule lies across the mirror plane, consistent with a boat conformation for the tropolone rings; the dihedral angle between the plane of tropolone ring and the coordination plane is 22·5 °. The deviations of the tropolonato oxygen atoms from the tropolonato plane are 0·08 Å (above) and 0·16 Å (below). It is almost certain that the ethyl group of the ethanol ligand does not lie in the symmetry plane; C(8) is about 0·3 Å on one side of this plane and C(9) is about the same distance on the other, within a satisfactory bonding scheme.
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  • 92
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    Crystal structure of the charge transfer complex 9-cyclohexyladenine-iodine (1973)
    Springer
    Journal of chemical crystallography 3 (1973), S. 249-258 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of the charge-transfer complex of iodine with 9-cyclohexyladenine, C11H15I2N5, has been determined, and refined by three-dimensional least-squares techniques. The crystals are monoclinic:P21/c,Z = 4,a = 9·1728(7),b = 12·289(1),c = 13·596(1) Å, β = 99·564 °(6). The finalR value for 3629 reflexions is 0·039. The iodine forms a charge-transfer bond with N(1) of the adeninering, with an N—I bond length of 2·520(3) Å. The I—I—N(1) arrangement is approximately linear (bond angle, 177·1 °). The I—I molecule makes an angle of 21·5 ° with the plane of the adenine ring.
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    Crystal structures of two forms of pentachloropyridine (1973)
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    Journal of chemical crystallography 3 (1973), S. 259-270 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Tetragonal and monoclinic forms of crystalline pentachloropyridine are described. Both forms may be regarded as layer structures. The basic layer common to the two structures has neighbouring molecules in the same orientation. The tetragonal form has a repeat unit of four layers, whereas the monoclinic form has a repeat unit of two layers. The packing of adjacent layers is essentially the same for both forms. Examples have been found in which the stacking sequences are interrupted, producing faults, twins and diphasic crystals.
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    Molecular properties of local anesthetics: crystal structure of 2-diethylaminoethyl-p-nitrobenzoate hydrochloride (1973)
    Springer
    Journal of chemical crystallography 3 (1973), S. 271-275 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of 2-diethylaminoethyl-p-nitrobenzoate hydrochloride (C13H18N2O4, HCl) been has determined from three-dimensional diffractometer data. A detailed discussion of the molecular structure is presented, together with a comparison to other similar local anesthetic structures.
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    Crystal and molecular structure of bicyclo[2,2,1]hept-5-ene-2,3-endo-dicarboxylic acid (1973)
    Springer
    Journal of chemical crystallography 3 (1973), S. 277-283 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of bicyclo[2,2,1]hept-5-ene-2,3-endo-dicarboxylic acid, C9H10O4, has been determined by single-crystal X-ray diffraction techniques. The crystals are monoclinic:P21/c,a = 11·009(5),b = 7·394(5),c = 10·479(5) Å, β = 98 ° 22′(3) andZ = 4. The least-squares refinement of 1826 diffractometer reflexions resulted in a conventionalR of 0·074. Bond distances and angles of the bicyclo [2,2, 1]hept-5-ene ring system agree well with other recently published structures of this type, including similar asymmetry of bond distances. Hydrogen bonding of the acid groups occurs between the molecules so as to form infinite chains in the direction of thea-axis. Large anisotropic thermal motions of the oxygen atoms of one carboxylic acid group are, presumably, the result of differences in hydrogen-bonding geometry.
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    Crystal and molecular structure of bicuculline (1973)
    Springer
    Journal of chemical crystallography 3 (1973), S. 299-307 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of the phthalide isoquinoline alkaloid bicuculline, C20H17NO6, has been determined by X-ray diffraction methods. The compound crystallizes in the orthorhombic space groupP212121 (No. 19) witha = 14·49,b = 10·90 andc = 10·43 Å. The atomic parameters were refined by least squares to give a conventionalR-factor of 0·0437 for 1557 symmetry independent reflections. The bicuculline molecule consists of two approximate planes of atoms with a dihedral angle of 14·3 ° between them. The two planes are joined by the bond . The torsion angle is 164·1 ° in the crystal, but in the liquid state there would be partial free rotation about the bond . The structure of bicuculline is of current pharmacological interest as it is a relatively selective antagonist of γ-aminobutyric acid at various sites of the nervous system.
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    Crystal and molecular structures of two polymeric organotin carboxylates, C5H12O2Sn and C5H9F3O2Sn (1973)
    Springer
    Journal of chemical crystallography 3 (1973), S. 285-297 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structures of trimethyltin(IV) acetate and trimethyltin(IV) trifluoroacetate have been determined from three-dimensional X-ray data collected by counter methods using MoKα radiation. Both compounds crystallize in the orthorhombic space groupPnma withZ = 4. The acetate hasa = 10·516,b = 8·013,c = 9·706 Å and the trifluoroacetate hasa = 10·567,b = 9·237,c = 9·985 Å. ConventionalR-factors for the two compounds following least squares refinement are, for the acetate, 0·018 (for 731 reflexions) and, for the trifluoroacetate, 0·055 (for 460 reflexions) respectively. The compounds are isostructural and are polymeric with tin atoms linked by carboxylate bridges which are exactly planar. The tin atoms are in five-fold trigonal bipyramidal coordination with the methyl groups in the basal plane and oxygen atoms at the apices. Sn-O interatomic distances are, for the acetate, 2·205(3) and 2·391(4) Å, and for the trifluoroacetate, 2·18(1) and 2·46(2) Å.
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    Normal vibrations and conformations of glycine and its oligomers (1973)
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    Journal of chemical crystallography 3 (1973), S. 309-321 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Normal vibration analysis of the mono-, di-, tri- and tetra-glycines has been carried out employing the Urey-Bradley force field. The results show that the oligomers possess the planar zig-zag structure of polyglycine-I in the solid state.
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    Bond order-bond length correlations for SN bonds in organic molecules (1973)
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    Journal of chemical crystallography 3 (1973), S. 331-336 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract On the assumption that, in certain molecules, nitrogen does not use its lone pair electrons for bonding to sulphur, an S to N bond length-bond order correlation has been established using currently available crystal structure data.
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    X-ray analysis of the crystal structure of C22H26N4, an unexpected product from the reaction of EtMgBr with 2-methylquinoxaline (1973)
    Springer
    Journal of chemical crystallography 3 (1973), S. 323-327 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
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    URL: http://dx.doi.org/10.1007/BF01321857
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