Information card for entry 2005613

Structure parameters

• Chemical name: 3β,4α-dihydroxy-5β-androstan-17-one
• Formula: C19 H30 O3
• Calculated formula: C19 H30 O3
• SMILES: O[C@H]1CC[C@]2([C@@H]([C@@H]1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
• Title of publication: 3β,4α-Dihydroxy-5β-androstan-17-one
• Authors of publication: Ramos Silva, M.; Paixão, J. A.; de Almeida, M.-J. M.; Tavares da Silva, E. J.; Sá e Melo, M. L.; Campos Neves, A. S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2892 - 2894
• a: 6.328 ± 0.001 Å
• b: 13.208 ± 0.002 Å
• c: 20.069 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1677.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1287
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections: 0.1204
• Weighted residual factors for significantly intense reflections: 0.0883
• Goodness-of-fit parameter for all reflections: 1.004
• Goodness-of-fit parameter for significantly intense reflections: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No