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  • 1
    Electronic Resource
    Electronic Resource
    Diiodobis(1-methyl-1,3-imidazolium-2-thiolato-S)mercury(II) (2000)
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 56 (2000), S. 801-803 
    Details
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The reaction of 1-methyl-1,3-imidazole-2-thione (meimtH) with mercury(II) iodide in methanol in a 2:1 molar ratio resulted in the formation of single crystals of the title compound, [HgI2(C4H6N2S)2]. The Hg atom is coordinated by two I [2.7809 (9) and 2.7999 (8) Å] and two thione S atoms [2.520 (3) and 2.576 (3) Å] with irregular tetrahedral coordination geometry. The NH groups of the imidazole ring take part in intra- and intermolecular hydrogen bonds with I atoms [N...I 3.596 (8) and 3.611 (9) Å, respectively] joining molecules into infinite chains parallel to the z axis.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108270100005825
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  • 2
    Electronic Resource
    Electronic Resource
    Diiodo(3,4,5,6-tetrahydropyrimidinium-2-thiolato-S)mercury(II) (2001)
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 57 (2001), S. 409-411 
    Details
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The reaction of 3,4,5,6-tetrahydropyrimidine-2-thione (H4pymtH) with mercury(II) iodide in methanol in a 1:1 molar ratio resulted in the formation of single crystals of the title compound, [Hg(C4H8N2S)I2]. The Hg atom is coordinated by one S atom from H4pymtH at 2.456 (2) Å and by two I atoms at distances of 2.6872 (7) and 2.7044 (6) Å, and has a characteristic deformed trigonal coordination geometry. The molecule has crystallographic m symmetry but the Hg atom is disordered above and below the mirror plane.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108270101001822
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  • 3
    Electronic Resource
    Electronic Resource
    A 1:2 complex of mercury(II) chloride with 1,3-imidazole-2-thione (2000)
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 56 (2000), S. 61-63 
    Details
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The Hg atom in the title monomeric complex, dichlorobis(3-imidazolium-2-thiolato-S)mercury(II), [HgCl2(C3H4N2S)2], is four-coordinate having an irregular tetrahedral geometry composed of two Cl atoms [Hg—Cl 2.622 (2) and 2.663 (2) Å] and two thione S atoms [Hg—S 2.445 (2) and 2.462 (2) Å]. The monodentate thione ligand adopts a zwitterionic form and exists as the 3-imidazolium-2-thiolate ion. The bond angle S1—Hg—S2 of 130.87 (8)° has the greatest deviation from ideal tetrahedral geometry. Intermolecular hydrogen bonds between two of the four N—H groups and one of the Cl atoms [3.232 (8) and 3.238 (7) Å] stabilize the crystal structure, while the other two N—H groups contribute through the formation of N—H...Cl intramolecular hydrogen bonds with the other Cl atom [3.121 (7) and 3.188 (7) Å].
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108270199013736
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  • 4
    Electronic Resource
    Electronic Resource
    5-Nitro-N-phenyl-2-thiofuramide (2000)
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 56 (2000), S. 604-606 
    Details
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The title compound, C11H8N2O3S, crystallizes with two crystallographically independent molecules, which are conformationally almost identical, per asymmetric unit. The dihedral angles between the phenyl and 2-thiofuramide planes are 46.3 (1) and 47.0 (1)° for the first and second molecule, respectively. Strong intramolecular N—H...O hydrogen bonds [N...O 2.664 (2) and 2.661 (2) Å] dictate an anti conformation of the C=S groups in relation to the furan-O atoms.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108270100002882
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  • 5
    Electronic Resource
    Electronic Resource
    N-(4-Methylphenyl)-N-(5-nitrofurfuryl)-N-prop-2-ynylamine (2000)
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 56 (2000), S. e520-e521 
    Details
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The title compound, C15H14N2O3, is the first example of a structurally determined tertiary amine with both N-5-nitrofurfuryl and N-prop-2-ynyl moieties. The molecule is not planar, i.e. the furan ring is inclined at an angle of 84.35 (4)° to the phenyl ring. The crystal structure is dominated by van der Waals forces. The terminal alkynyl group as the strongest C—H hydrogen-bond donor is not involved in hydrogen-bond formation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108270100013068
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  • 6
    Electronic Resource
    Electronic Resource
    3-[(2-Oxo-1-naphthylidene)methylamino]benzoic acid (2000)
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 56 (2000), S. 1117-1119 
    Details
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The title compound, C18H13NO3, exists as a ketoamino tautomer implying a fairly short N—H...O intramolecular hydrogen bond between the 2-naphthalenone and amino moieties [N...O 2.531 (3) Å] which is enhanced by the π-electron delocalization effect. The naphthaldimine and 3-carboxyphenyl fragments are inclined at an angle of 4.41 (7)°, so the molecule is almost planar. The molecules are connected by intermolecular O—H...O hydrogen bonds between the carboxy and keto O atoms, forming infinite chains around the twofold screw axes parallel to b.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108270100007290
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  • 7
    Electronic Resource
    Electronic Resource
    N-o-tolyl-2-hydroxy-1-naphthaldimine and its NiII complex. Conformational changes of free ligand by chelatation (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 77-82 
    Details
    ISSN: 1572-8854
    Keywords: N-aryl naphthaldimines ; conformational changes ; keto-enol tautomerism ; stepped conformation ; X-ray molecular and crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The main scope of the paper deals with keto/amine-enol/imine tautomerism in the solid state of an N-aryl substituted naphthaldimine and conformational changes of this ligand after coordinating to the nickel atom. The N-o-tolyl-2-hydroxy-1-naphthaldimine (I) crystallizes in the orthorhombic space group P 212121 with cell dimensions a = 7.8641(4), b = 12.712(1), c = 13.853(1) Å and corresponding bis-bidentate nickel complex (II) in the monoclinic space group P 21/c and unit cell dimensions a = 7.436(3), b = 22.050(5), c = 8.643(4) Å, β = 95.05(6)°. In the nonplanar molecule of (I) the presence of the enol tautomer is found. In (II) the metal atom has the characteristic square-planar coordination with NiII on crystallographically imposed inversion centers. Two naphthaldimine moieties are not coplanar showing stepped conformation with step height 1.034 Å.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1021790905585
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  • 8
    Electronic Resource
    Electronic Resource
    A One-Pot Synthesis and Structure Determination of 3-(1-Phenyl-5-p-tolylpyrazol-3-yl)-2-p-tolylindole Ethanol Solvate (1999)
    Springer
    Structural chemistry 10 (1999), S. 85-90 
    Details
    ISSN: 1572-9001
    Keywords: 1,5-di(p-tolyl)pentane-1,3,5-trione ; phenylhydrazine hydrochloride ; Fischer indole cyclization ; X-ray analysis ; spectroscopic characterization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The Fischer indolization afforded the title compound C31H25N3·C2H5OH as the major product in the reaction of 1,5-di(p-tolyl)pentane-1,3,5-trione with phenylhydrazine hydrochloride in ethanol. The structure assignment of this novel pyrazolylindole derivative is based on the data of elemental analysis, IR, 1H NMR, and 13C NMR spectroscopy. The structure is also confirmed by means of X-ray crystallography. The molecule crystallizes in the orthorhombic space group P 212121, with a = 10.298(2), b = 14.984(5), c = 18.133(3) A, Z = 8, V = 2798.0(12) A3. The absolute structure has been determined. The ethanol molecule forms intermolecular hydrogen bonds with the pyrazole and indole nitrogen atoms.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1022077012526
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  • 9
    Electronic Resource
    Electronic Resource
    Synthesis and Structures of New Enaminones (2000)
    Springer
    Structural chemistry 11 (2000), S. 65-76 
    Details
    ISSN: 1572-9001
    Keywords: Enaminones ; 2H-pyran-2-ones ; NMR spectra ; crystal structures ; hydrogen bond ; tautomeric form
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Two isomeric enaminones were obtained by reaction of ethyl 2-hydroxy-4-(4-hydroxy-6-methyl2H-pyran-2-on-3-yl)-4-oxo-2-butenoate (1) and amines (aniline, benzylamine, butylamine and tyramine) in ethanol. The structures of isomers were studied by 13C and 1H NMR spectra, whereas in the case of isomers 2b, 3a, and 4a (Scheme 1), the crystal structures have been determined by single crystal X-ray diffractometry. The compounds 2b and 3a exist in the solid state as N–C=C–C=O, whereas 4a is in the N–C=C–C–OH tautomeric form (Scheme 2, form A and B, respectively). All three structures exhibit very short intramolecular hydrogen bonds of O–H···O [in the range 2.396(3) − 2.448(3) Å] and N–H···O [in the range 2.580(5) − 2.679(3) Å] type, that are reinforced by delocalization. The crystal structures are in addition stabilized by C–H···O weak hydrogen bonds. In 2b and 3a, the discrete dimers are formed by eight-membered ring containing hydrogen bonds; in 4a, the infinite chains along [1 0 1] direction are formed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1009224507725
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  • 10
    Electronic Resource
    Electronic Resource
    Ferrocene Compounds. XXVII. Synthesis and Structure of 2-(Ferrocenylmethyl)propane-1,3-diol (2000)
    Springer
    Structural chemistry 11 (2000), S. 355-360 
    Details
    ISSN: 1572-9001
    Keywords: Ferrocene compounds ; 2-(ferrocenylmethyl)propane-1,3-diol ; spectroscopic characterization ; X-ray analysis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The title compound was obtained by reduction of diethyl (ferrocenylmethyl)malonate with lithium aluminium hydride in diethyl ether. The structure of this novel ferrocene derivative was assigned by means of elemental analysis, IR, [1H]NMR, and [13C]NMR spectroscopy. The structure was also confirmed by a single crystal X-ray study. The compound crystallizes in monoclinic P21/a space group with unit cell dimensions: a = 9.7360(6), b = 27.040(5), c = 14.767(3) Å, β = 103.835(6)°, V = 3774.8(11) Å3, Z = 12. The asymmetric unit contains three crystallographically independent molecules. In the ferrocenyl moieties, the Fe–C bond distance values are in the range 2.006(5)—2.051(3) Å and C–C distances in the range 1.366(7)–1.425(4) Å. The cyclopentadienyl rings in each of the molecules are mutually twisted by about 13° from the eclipsed conformation. The hydroxyl groups are involved in the intermolecular O–H...O hydrogen bond formation with O-O distances in the range 2.686(3)–2.801(4) Å forming infinite two-dimensional network in a [0 0 1] plane. The crystal structure is additionally stabilized by C–H-O weak intermolecular hydrogen bonds.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1026518005068
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