Information card for entry 2006907

Structure parameters

• Chemical name: \3a,\4b-Dihydroxy-5α-androstan-17-one
• Formula: C19 H30 O3
• Calculated formula: C19 H30 O3
• SMILES: C1C[C@H]([C@@H]([C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CCC1=O)C)O)O
• Title of publication: 3α,4β-Dihydroxy-5α-androstan-17-one
• Authors of publication: Paixão, J. A.; Andrade, L. C. R.; de Almeida, M. J.; Costa, M. M. R. R.; Tavares da Silva, E. J.; Sá e Melo, M. L.; Campos Neves, A. S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 89 - 91
• a: 6.068 ± 0.002 Å
• b: 11.118 ± 0.003 Å
• c: 24.925 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1681.5 ± 0.8 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: 0.064
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.078
• Goodness-of-fit parameter for all reflections: 1.056
• Goodness-of-fit parameter for significantly intense reflections: 1.078
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No