Information card for entry 2230583

Structure parameters

• Chemical name: Androstane-3β,5α,6β,17β-tetrol trihydrate
• Formula: C19 H38 O7
• Calculated formula: C19 H38 O7
• SMILES: O[C@@H]1C[C@@]2(O)[C@@]([C@@H]3[C@H]([C@H]4[C@@](CC3)(C)[C@@H](O)CC4)C[C@H]2O)(CC1)C.O.O.O
• Title of publication: Androstane-3β,5α,6β,17β-tetrol trihydrate
• 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: 7
• Pages of publication: o1643 - o1644
• a: 5.842 ± 0.0002 Å
• b: 7.3366 ± 0.0002 Å
• c: 12.7922 ± 0.0003 Å
• α: 74.56 ± 0.001°
• β: 83.091 ± 0.001°
• γ: 68.93 ± 0.001°
• Cell volume: 492.97 ± 0.02 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes