Information card for entry 2207795

Structure parameters

• Chemical name: 8,11-Dihydroxypentacycloundecane-8,11-lactam
• Formula: C12 H13 N O3
• Calculated formula: C12 H13 N O3
• SMILES: N1[C@]2(O)[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@H]3[C@@](O)([C@@H]6[C@H]25)C1=O.N1[C@@]2(O)[C@@H]3[C@@H]4[C@H]5C[C@H]6[C@@H]4[C@@H]3[C@](O)([C@H]6[C@@H]25)C1=O
• Title of publication: 8,11-Dihydroxypentacycloundecane-8,11-lactam
• Authors of publication: Kruger, Hendrik G.; Rademeyer, Melanie; Govender, Thavendran; Gokul, Vikash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o42 - o44
• a: 22.004 ± 0.0011 Å
• b: 6.3299 ± 0.0003 Å
• c: 13.6153 ± 0.0007 Å
• α: 90°
• β: 95.426 ± 0.003°
• γ: 90°
• Cell volume: 1887.88 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes