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1

Digitale Medien

X-ray structure of 5-phenyl-1,3,4-oxathiazol-2-one (1995)

Schriver, Melbourne J. ; Zaworotko, Michael J.

Springer

Journal of chemical crystallography 25 (1995), S. 25-28

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ISSN: 1572-8854

Schlagwort(e): Oxathiazolone ; structure ; nitrile sulfide

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: Abstract The X-ray crystal structure of 5-phenyl-1,3,4-oxathiazol-2-one has been determined. Colorless, regular plate shaped crystals of C8H5O2NS crystallize in the monoclinic space group P21/n (#14) with cell dimensionsa=11·161(8),b=7·1470(20),c=19·864(15) Å and β=99·77(4)°;V=1561·5(17) Å3 andZ=8.1725 unique reflections withl net〉2.5σ(l) on refinement afforded values ofR=0.054 andR w=0.049.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01666190

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2

Digitale Medien

X-ray structure of tricyclohexylmethyl chloride (1996)

Gillies, D. G. ; Luff, S. ; Smith, G. W. ; [weitere]

Springer

Journal of chemical crystallography 26 (1996), S. 539-542

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ISSN: 1572-8854

Schlagwort(e): Tricyclohexylmethyl chloride ; structure ; tricylohexylmethyl

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: Abstract The X-ray crystallographic structure of tricyclohexylmethyl chloride, a precursor of the tricyclohexylmethyl radical, has been determined. Colourless tablets of C19H33Cl crystallized from hexane/chloroform in the orthorhombic space group Pnma, with cell dimensions a=10.725(3),b=15.670(3),c=10.168(3) Å;V=1708.8(1.3) Å3;Z=4. 1586 reflections withI〉3 σ(I), and 302 with zero intensity, on refinement gaveR=0.046,R w=0.076. The three cyclohexyl rings are arranged to give the molecule a plane of symmetry containing the central C−H axis. The large volume per nonhydrogen atom, of about 21.3 Å3, is close to values found in the crystal structures of analogous tricyclohexyl compounds.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01668412

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3

Digitale Medien

The formation of a Schiff base intermediate: a nickel(II) complex of an asymmetric tripodal ligand (1999)

He, Ling ; Gou, Shaohua ; Shi, Qingfang ; [weitere]

Springer

Journal of chemical crystallography 29 (1999), S. 207-210

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ISSN: 1572-8854

Schlagwort(e): Tripodal ligand ; Ni(II) complex ; quinoline ; carbinoxyamine ; structure

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: Abstract Treatment of Ni(ClO4)2 · 6H2O with the condensing product of 2-formylpyridine N-oxide and 1,5-diamino-3-(8-methylquinolyl)azapentane (dmqa) has resulted in the formation of an asymmetric tripodal nickel(II) complex, [C28H32N6O3Ni](ClO4)2 · H2O, which has been crystallographically characterized. Crystal data: triclinic, space group p ī, a = 10.384(2), b = 10.911(3), c = 16.6101(11) Å, α = 95.62(2), β = 105.04(2), γ = 112.954(11)°, D c = 1.581 g/cm3, Z = 2 and V = 1631.0(6) Å3. A quinoline moiety is first introduced into an arm in the complex of a tripodal ligand in which an ethylcarbinoxyamine group, the intermediate of Schiff bases, exists.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1023/A:1009578329008

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4

Digitale Medien

Crystal structure and conformational analysis of N-formyl and N-nitroso derivatives of piperidinone (1999)

Kumaran, D. ; Ponnuswamy, M.N. ; Shanmugam, G. ; [weitere]

Springer

Journal of chemical crystallography 29 (1999), S. 769-775

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ISSN: 1572-8854

Schlagwort(e): structure ; conformation ; equatorial ; axial orientations

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: Abstract Single crystal X-ray studies for N-formyl-2,6-diortho chlorophenyl-3,5-dimethyl piperidin-4-one (FOCDMPO) and N-nitroso-2,6-di(3′,4′,5′-trimethoxyphenyl)-3,5-dimethyl piperidin-4-one (NTMPO) are reported. Crystals of FOCDMPO and NTMPO belong to the monoclinic space groups P21/n and C2/c, respectively. FOCDMPO: a = 9.147(2), b = 14.586(3), c = 13.665(5) Å and β = 101.68(2)° NTMPO: a = 38.52(2), b = 13.727(5), c = 9.564(3) Å and β = 98.60(1)°. In both the structures, the piperidine ring adopts a boat conformation with slight distortion. In FOCDMPO, one of the phenyl and methyl groups are in axial positions while the other phenyl and methyl groups are in equatorial orientations. In NTMPO, the situation is reversed. The molecules are stabilized by weak intermolecular C—H ··· O interactions in addition to van der Waals forces.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1023/A:1009587518299

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5

Digitale Medien

Crystal structure refinement of nitroguanidine (1999)

Bracuti, A.J.

Springer

Journal of chemical crystallography 29 (1999), S. 671-676

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ISSN: 1572-8854

Schlagwort(e): nitroguanidine ; energetic molecule ; structure ; oxidizer

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: Abstract The crystal and molecular structure of nitroguanidine was refined using X-ray single-crystal diffraction methods. Previous structure determinations achieved with single crystal photographic or neutron powder techniques yielded values for the C—N ‘formal’ double bond-length that either equaled or exceeded the ‘formal’ C—N single-bond lengths. Bond lengths were more precisely and accurately determined here than in the previous studies, but the ‘formal’ double-bond length still exceeds the ‘formal’ single bond lengths. Comparisons of crystal bond lengths with ab initio derived bond lengths of an isolated nitroguanidine molecule and hydrogen-bonded clusters of nitroguanidine molecules suggest that observed bond-length abnormalities are caused by intermolecular forces in the crystal. The crystal is orthorhombic, with a = 17.6390(5), b = 24.8730(7), c = 3.5903(1) Å, V = 1575.19 Å3, Z = 16, and D calc = 1.736 g cm−3.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1023/A:1009519703355

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6

Digitale Medien

The structure of dimethylcrocetin (1994)

Tarantilis, Petros A. ; Polissiou, Moschos ; Mentzafos, Dimitri ; [weitere]

Springer

Journal of chemical crystallography 24 (1994), S. 739-742

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ISSN: 1572-8854

Schlagwort(e): Dimethylcrocetin (DMCRT) ; carotenoids ; structure ; saffron ; Crocus sativus L

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: Abstract The structure of dimethylcrocetin (DMCRT), prepared by alkaline hydrolysis in methanol of the glucosidic carotenoids extracted from the stigmata of theCrocus sativus L. flowers, has been determined. The molecule has the all-trans configuration and is planar forming a long conjugated system. The C−O bond length values of the two ester groups are shortened as expected. The compound (C11H14O2)2 crystallizes in the orthorhombic space group Pbcn witha=12.5907(7),b=7.5639(5) andc=21.963(2)Å. Dimethylcrocetin has characteristic Infrared absorptions at 1697 cm−1 ϑ (C=O) and 1229 cm−1 ϑ (C−O) and characteristic Raman vibrational modes at 1542 cm−1 ϑ (C=C) and 1166 cm−1 ϑ (C−C).

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01666962

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7

Digitale Medien

X-ray crystal structure and1H-NMR chiral shift reagent study of a crown trimer (1995)

Salmón, Manuel ; Cabrera, Armando ; Zavala, Nieves ; [weitere]

Springer

Journal of chemical crystallography 25 (1995), S. 759-762

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ISSN: 1572-8854

Schlagwort(e): Cyclooligomerization ; orthocyclophanes ; structure ; X-ray diffraction ; C−H...O molecular interactions

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: Abstract 3,4,5-Trimethoxybenzyl alcohol was cyclooligomerized with a bentonite clay used as a catalyst. Results of the crystal structure analysis of the racemic (±) nonamethoxy[1,1,1]orthocyclophane trimer, C30H36O9, are described. The structure was determined by X-ray diffraction at 293 K and shown to belong to the triclinic space group P $$\bar 1$$ . The compound possesses a distorted crown conformation with unusual C−H...O intermolecular interactions, and with a crystal packing not observed before in other related derivatives. The racemic mixture was also discriminated in its two enantiomeric isomers, using proton NMR and Eu(III) as a chiral shift reagent.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01670332

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8

Digitale Medien

Structure of the [5S,15S] isomer of the macrocyclic complex, [La(NCS)3(C24H30N6)] (1996)

Benetollo, Franco ; Bombieri, Gabriella ; Samaria, Kristine M. ; [weitere]

Springer

Journal of chemical crystallography 26 (1996), S. 9-13

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ISSN: 1572-8854

Schlagwort(e): Lanthanum ; hexaazamacrocyclic complex ; structure

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: Abstract The crystal and molecular structure of the [5S,15S] isomer of the [LaL(NCS)3] complex (L=C26H30N6) was determined by single crystal X-ray diffraction analysis. The compound crystallizes in the orthorhombic space group P212121 witha=13.647(4),b=19.504(4),c=11.606(4)Å. The 9-coordinate La(III) is bound to the N atoms of three monodentate isothiocyanates and to the six N atoms of the macrocycle ligand L, which has an 18-membered, six-nitrogen donor cavity and two peripheral −CH3 substituents.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF02018690

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9

Digitale Medien

Crystal structure and spectroscopic study of bis{1,3-bis[3-(5-amino-1,2,4-triazolyl)]triazenido-N′4,N2,N″4}nickel(II) tetrahydrate (1999)

Hanot, V.P. ; Robert, T.D. ; Haasnoot, J.G. ; [weitere]

Springer

Journal of chemical crystallography 29 (1999), S. 299-308

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ISSN: 1572-8854

Schlagwort(e): Triazole ; triazene ; Ni(II) ; structure ; spectroscopy

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: Abstract The title compound [Ni(batt)2]·4H2O, in which Hbatt is 1,3-bis[3-(5-amino-1,2,4-triazolyl)]triazene, has been prepared and its crystal structure determined by X-ray diffraction methods. The compound crystallizes in the tetragonal space group I4/m (a = 10.5645(8) Å, c = 9.1336(6) Å, and Z = 2). The Ni(batt)2 molecule has local 4¯ symmetry, but it is located on a crystallographic 4/m site and is disordered over the mirror plane. The ligand batt− is tridentate with nitro-type coordination of the triazenido group and N4 coordination of the two outer triazolyl substituents. The complex has a distorted octahedral geometry with meridional configuration of the two nearly planar batt− ligands. The geometry of the tridentate cavity is examined and a comparison is made with the Ni-terpyridyl system, which shows similar coordination around the nickel center. The FTIR, micro-Raman, and UV-vis spectra are analyzed in relation with the structure.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1023/A:1009521817873

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10

Digitale Medien

Crystal structure of triethylentetraammonium bis monohydrogen-monophosphate dihydrate β-NH3(CH2)2NH2(CH2)2NH2(CH2)2NH3(HPO4)2·2H2O (1999)

Elaoud, Z. ; Kamoun, S. ; Mhiri, T.

Springer

Journal of chemical crystallography 29 (1999), S. 1287-1290

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ISSN: 1572-8854

Schlagwort(e): organic phosphate ; structure

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: Abstract The salt triethylentetraammonium bis monohydrogen-monophosphate dihydrate is orthorhombic Pbca with unit cell dimensions a = 8.963(2), b = 10.326(2), c = 17.381(4)Å; Z = 4; Dm = 1.540 g cm−3; D x = 1.562 g cm−3. The examination of the structure shows a layer arrangement parallel to the $${\bar c}$$ axis: planes of [HPO4]2− tetrahedra alternate with planes of [(NH3(CH2)2NH2CH2)2]4+. The [HPO4]2− tetrahedra are connected through O(W)s--H···O hydrogen bonds, so that infinite chains of the composition [HPO4(H2O)]n 2n− are formed in the structure parallel to the $${\bar b}$$ axis. The structure of this compound is built from [HPO4]2− anions, [(NH3(CH2)2NH2CH2)2]4+ cations and zeolitic water molecules connected by hydrogen bonds.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1023/A:1009513225242

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