Information card for entry 2101571

Structure parameters

• Chemical name: 8,11-dihydroxy-pentacyclo[5.4.0.0^2,^6.0^3,^10.0^5,^9]undecane-8,11-lactam
• Formula: C12 H15 N O4
• Calculated formula: C12 H15 N O4
• SMILES: O=C1N[C@@]2(O)[C@H]3[C@H]4[C@]1(O)[C@H]1[C@@H]2[C@@H]2[C@H]1[C@H]4C[C@H]32.O.O=C1N[C@]2(O)[C@@H]3[C@@H]4[C@@]1(O)[C@@H]1[C@H]2[C@H]2[C@@H]1[C@@H]4C[C@@H]32.O
• Title of publication: Structure and conformation of the hydrate of 8,11-dihydroxypentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane-8,11-carbolactam
• Authors of publication: Kruger, H. G.; Martins, F. J. C.; Viljoen, A. M.; Boeyens, J. C. A.; Cook, L. M.; Levendis, D. C.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 838 - 841
• a: 10.03 ± 0.001 Å
• b: 9.84 ± 0.002 Å
• c: 21.625 ± 0.002 Å
• α: 90 ± 0.01°
• β: 90.87 ± 0.01°
• γ: 90 ± 0.013°
• Cell volume: 2134 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections: 0.163
• Weighted residual factors for significantly intense reflections: 0.1486
• Goodness-of-fit parameter for all reflections: 0.992
• Goodness-of-fit parameter for significantly intense reflections: 1.148
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No