Information card for entry 2215870

Structure parameters

• Chemical name: 3β,5α,15α-Trihydroxy-5-androsten-17-one dihydrate
• Formula: C19 H32 O6
• Calculated formula: C19 H32 O6
• SMILES: O[C@H]1CC[C@]2(C(=C[C@@H](O)[C@@H]3[C@@H]2CC[C@]2([C@H]3[C@@H](O)CC2=O)C)C1)C.O.O
• Title of publication: 3β,5α,15α-Trihydroxy-5-androsten-17-one dihydrate
• Authors of publication: Wei Zhou; Guo-Hong Wang; Wei-Xiao Hu; Chun-Nian Xia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4445 - o4445
• a: 6.0653 ± 0.0008 Å
• b: 12.4906 ± 0.0016 Å
• c: 25.472 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1929.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0415
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes