Information card for entry 2222769

Structure parameters

• Chemical name: 2a,3a-Dihydroxyandrostan-16-one
• Formula: C19 H28 O4
• Calculated formula: C19 H28 O4
• SMILES: O1[C@@]2(O)C[C@]3([C@H](C[C@@H]2O)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CC(=O)C3)C)C1
• Title of publication: 2a,3a-Dihydroxyandrostan-16-one
• Authors of publication: Zhang, Li; Fang, Xin; Hao, Xiao-Jiang; Lu, Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o2043
• a: 10.8687 ± 0.0002 Å
• b: 6.3379 ± 0.0001 Å
• c: 12.9038 ± 0.0002 Å
• α: 90°
• β: 112.882 ± 0.001°
• γ: 90°
• Cell volume: 818.93 ± 0.02 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes