Information card for entry 2208581

Structure parameters

• Chemical name: 1H-7-Aza-13a-methyl-2,3,3a,3b,11,11a,11b,12,13,13a-decahydro- indeno[6,7-<i>a</i>]anthracen-1-ol
• Formula: C21 H25 N O
• Calculated formula: C21 H25 N O
• SMILES: O[C@@H]1[C@@]2([C@H]([C@@H]3C=CC4=Cc5ncccc5C[C@@H]4[C@H]3CC2)CC1)C
• Title of publication: 13a-Methyl-2,3,3a,3b,11,11a,11b,12,13,13a-decahydro-1<i>H</i>-7-azaindeno[5,4-<i>a</i>]anthracen-1-ol
• Authors of publication: Ji-Zhong Yan; Cheng-Cai Xia; Guo-Wu Rao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1586 - o1587
• a: 11.071 ± 0.003 Å
• b: 12.118 ± 0.003 Å
• c: 12.998 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1743.8 ± 0.7 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: 0.1027
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No