Information card for entry 2202004

Structure parameters

• Chemical name: 3α,4β-Dihydroxy-5β-androstan-17-one
• Formula: C19 H30 O3
• Calculated formula: C19 H30 O3
• SMILES: [C@H]12[C@@]([C@@H]3[C@H]([C@H]4[C@@](CC3)(C)C(=O)CC4)CC2)(CC[C@H]([C@@H]1O)O)C
• Title of publication: 3α,4β-Dihydroxy-5β-androstan-17-one
• Authors of publication: Andrade, L.C.R.; Paixão, J.A.; de Almeida, M. J. M.; Fernandes Roleira, F. M.; Sá e Melo, M. L.; Campos Neves, A. S.; Tavares da Silva, E. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o21 - o23
• a: 9.798 ± 0.003 Å
• b: 7.7742 ± 0.0011 Å
• c: 11.372 ± 0.004 Å
• α: 90°
• β: 94.36 ± 0.02°
• γ: 90°
• Cell volume: 863.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0354
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes