Information card for entry 2209996

Structure parameters

• Chemical name: 3a,5b-Dimethyl-2,3,3a,4,5,5a,5b,6,7,13,13a,13b-dodecahydro- 1H-8-azacyclopenta[<i>a</i>]chrysen-3-ol
• Formula: C22 H29 N O
• Calculated formula: C22 H29 N O
• SMILES: c12C3=CC[C@@H]4[C@@H]([C@]3(CCc1nccc2)C)CC[C@]1([C@H]4CC[C@@H]1O)C
• Title of publication: 3a,5b-Dimethyl-2,3,3a,4,5,5a,5b,6,7,13,13a,13b-dodecahydro-1<i>H</i>-8-azacyclopenta[<i>a</i>]chrysen-3-ol
• Authors of publication: Ji-Zhong Yan; Jian Li; Guo-Wu Rao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3506 - o3507
• a: 8.629 ± 0.002 Å
• b: 13.664 ± 0.005 Å
• c: 15.158 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1787.2 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No