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  • 1
    Digitale Medien
    Digitale Medien
    Springer
    Journal of chemical crystallography 9 (1979), S. 57-65 
    ISSN: 1572-8854
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Geologie und Paläontologie , Physik
    Notizen: Abstract Orthorhombic crystals of the title compound, C7H16ClNO2SSn, belong to space groupP212121, witha = 6.658(5),b = 10.974(3),c = 17.144(5) Å, andZ = 4. The diffractometer data, measured with CuKα radiation, has been refined to anR index of 0.053 for 1110 observed terms. The geometry about the Sn atom in the monomeric complex units is distorted trigonal bipyramidal; the N and Cl atoms are in the apical positions, and the Sn lies at 0.107(1) Å from the equatorial plane. The Sn-Cl, Sn-S, and Sn-N bonds have lengths 2.523(4), 2.413(3), and 2.434(12) respectively, and the angle N-Sn is 166.9(3) °.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    Springer
    Journal of chemical crystallography 9 (1979), S. 87-105 
    ISSN: 1572-8854
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Geologie und Paläontologie , Physik
    Notizen: Abstract The effects of hydrogen bonding on the geometry of the carboxyl group have been studied systematically based on accurate X-ray crystallographic data. In general, the C-O(H) bond length increases with increasing O ⋯ O hydrogen-bond length, while the C=O bond length decreases. These variations become less pronounced for longer O ⋯ O distances. The O=C-O(H) and C-C-O(H) angles decrease with increasing O ⋯ O separation, while the C-C=O angle increases. The sum of the three angles remains close to 360 °, testifying to the planarity of the carboxyl group. These correlations are not observed to hold for cyclic hydrogen-bonded dimers, indicating that a continuous variation in the degree of disorder of the protons may be present, ranging from the ordered case with easily distinguishable C=O and C-O(H), to the 50%-50% disordered case, where the two C-O distances become equal.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 3
    Digitale Medien
    Digitale Medien
    Springer
    Journal of chemical crystallography 9 (1979), S. 135-141 
    ISSN: 1572-8854
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Geologie und Paläontologie , Physik
    Notizen: Abstract The crystal structure of the title compound has been determined from three-dimensional X-ray diffraction data, and refined by full-matrix least-squares techniques. The crystals belong to the monoclinic space groupP21/c, witha = 8.849(4),b = 13.798(5),c = 7.943(4) Å, β = 102.98(3) °, andD x = 1.85g cm−3 forZ = 4. The finalR factor for 1283 observed reflections is 0.046. The aluminum atom is bonded to the nitrogen atom of the thiocyanate ligand, where the Al-N bond length is 1.94(1) Å. The SCN is linear, and the C≡N-Al angle is 175(1) °. The cesium ion exhibits four contacts less than 3.60 Å: Cs ⋯ C(thiocyanate) = 3.39(1) Å, Cs ⋯ C(methyl) = 3.52(1) Å, Cs ⋯ C.(methyl) = 3.56(1) Å, and Cs ⋯ N = 3.575(9) Å. The closest Cs ⋯ S is 3.772(3) Å.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 4
    ISSN: 1572-8854
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Geologie und Paläontologie , Physik
    Notizen: Abstract The crystal structure of fentanyl has been determined as part of a structure-activity relationship study on a congeneric series of 4-anilinopiperidines. The compound crystallizes as a citrate toluene solvate, C22H28N2O · C6H8O7 · C7H8, in the monoclinic space groupP21/c witha = 18.292(6),b = 9.825(4),c = 19.479(4) Å, β = 107.43(3) °, andZ = 4. The structure was solved by direct methods using the program Simpel, and refined by block-diagonal least squares to anR value of 0.092. The torsion angle that describes the conformation of theN-phenyl ring relative to the piperidine ring is 123 ° and differs from that found in other 4-substituted anilinopiperidines (172–177 °).
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 5
    Digitale Medien
    Digitale Medien
    Springer
    Journal of chemical crystallography 9 (1979), S. 173-179 
    ISSN: 1572-8854
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Geologie und Paläontologie , Physik
    Notizen: Abstract The crystal structure of 5-amino-1,2,3,4-thiatriazole has been determined from three-dimensional counter data and refined by full-matrix least-squares techniques. The crystals belong to the monoclinic space groupP21/n witha = 3.780(2),b = 10.179(5),c = 10.139(5) Å, β = 91.78(4) °, andD x = 1.74 g cm−3 forZ = 4. The finalR factor for 572 observed reflections is 0.042. This structure represents the first X-ray structure determination of an ammosubstituted thiatriazole, although electron diffraction and CNDO calculations have been carried out on related systems. The results show that the discrepancy between the observed reactivity and that calculated might be due to the fact that 5-substitution appreciably affects the π-system of the heteroaromatic ring.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 6
    Digitale Medien
    Digitale Medien
    Springer
    Journal of chemical crystallography 9 (1979), S. 219-221 
    ISSN: 1572-8854
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Geologie und Paläontologie , Physik
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 7
    Digitale Medien
    Digitale Medien
    Springer
    Journal of chemical crystallography 9 (1979), S. 199-217 
    ISSN: 1572-8854
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Geologie und Paläontologie , Physik
    Notizen: Abstract Crystals of the 3β-acetoxy derivative of α-amyrin are monoclinic, space groupP21 witha = 8.021(1),b = 11.474(1),c = 15.564(2) Å, and β = 100.496(3) °. Crystals of the 3β-benzoxy derivative are orthorhombic, space groupP212121, witha = 6.752(1),b = 12.974(1), andc = 36.664(3) Å. Both structures have been solved by direct methods and refined by full-matrix least-squares, using data collected on an automated four-circle diffractometer. The final residuals for the acetoxy and benzoxy structures are 0.055 (2274 significant independent reflections) and 0.152 (1220 significant independent reflections) respectively. The geometry of the α-amyrin skeleton in both structures is similar to that found in other triterpene structures containing a system of five condensed six-membered rings. RingC has a C(8)β-sofa conformation due to the presence of the double bond at C(12)-C(13) whereas in the remaining rings thechair conformation predominates.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 8
    ISSN: 1572-8854
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Geologie und Paläontologie , Physik
    Notizen: Abstract Both of the title compounds crystallize in the monoclinic system: C23H17NO2 (Ib),P21/c,a = 8.970(1),b = 22.629(5),c = 9.101(1) Å, β = 106.08(1) °,Z = 4,D x = 1.27 Mg m−3; C19H17NO2 (Ic),P21/a,a = 15.225(2),b = 6.429(1),c = 17.190(1) Å, β = 112.99(1) °,Z = 4,D x = 1.25 Mg m−3. The structures were solved and refined by standard methods, both toR ≈ 0.04. In compound Ib, a weak intramolecular interaction is observed between the nitrogen atom from the isoquinoline ring and the carbon atom from the carbonyl group, with the N(2) ⋯. C(18)distance being 2.98 Å. In compound Ic, the PhCO2 -fragment is twisted in the opposite direction to that in compound Ib, without hydrogen bonding. The pK′ a and IR data were considered in the light of the results of the X-ray investigation.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 9
    Digitale Medien
    Digitale Medien
    Springer
    Journal of chemical crystallography 9 (1979), S. 281-282 
    ISSN: 1572-8854
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Geologie und Paläontologie , Physik
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 10
    Digitale Medien
    Digitale Medien
    Springer
    Journal of chemical crystallography 9 (1979), S. 295-304 
    ISSN: 1572-8854
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Geologie und Paläontologie , Physik
    Notizen: Abstract Chloramphenicol, C11H12Cl2N2O5, is orthorhombic, space groupC2221,a = 17.495(3),b = 7.321(2),c = 22.130(4) Å, andZ = 8. The structure was solved by direct methods and refined to a finalR value of 0.068 for 1186 counter-reflections. Estimated standard deviations for bond lengths and bond angles involving nonhydrogen atoms average 0.009 Å and 0.6 °, respectively. All the hydrogen atoms that are bonded to O or N and are available for hydrogen-bond formation take part in the hydrogen-bonding network. The crystals become brown in color on prolonged exposure to X-rays and γ-rays. Our structural investigation with colored crystal does not indicate any structural change.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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