Information card for entry 2229923

Structure parameters

• Chemical name: 3β,5α,6β-Trihydroxyandrostan-17-one
• Formula: C19 H30 O4
• Calculated formula: C19 H30 O4
• SMILES: O[C@H]1CC[C@]2([C@](O)(C1)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
• Title of publication: 3β,5α,6β-Trihydroxyandrostan-17-one
• Authors of publication: Andrade, L.C.R.; de Almeida, M.J.B.M.; Paixão, J.A.; Carvalho, J.F.S.; Sá e Melo, M.L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1056 - o1057
• a: 5.8132 ± 0.0001 Å
• b: 13.388 ± 0.0003 Å
• c: 21.3298 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1660.04 ± 0.06 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: 0.0524
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes