Information card for entry 2206765

Structure parameters

• Chemical name: 17a-Methyl-4-androstene-3b,17b-diol monohydrate
• Formula: C20 H34 O3
• Calculated formula: C20 H34 O3
• SMILES: O[C@H]1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)C)C)C.O
• Title of publication: 17a-Methyl-4-androstene-3b,17b-diol monohydrate
• Authors of publication: Chun-Nian Xia; Wei-Xiao Hu; Wei Zhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2896 - o2898
• a: 6.812 ± 0.003 Å
• b: 12.082 ± 0.005 Å
• c: 22.802 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1876.7 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.0573
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes