Information card for entry 2221353

Structure parameters

• Chemical name: 11β,17aα-Dihydroxy-17aβ-methyl-D-homoandrosta-1,4-diene-3,17-dione monohydrate
• Formula: C21 H30 O5
• Calculated formula: C21 H30 O5
• SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CCC(=O)[C@]2(O)C)C)C.O
• Title of publication: 11β,17aα-Dihydroxy-17aβ-methyl-<small>D</small>-homoandrosta-1,4-diene-3,17-dione monohydrate
• Authors of publication: Qiu, Ya; Chen, Ying; Xia, Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o935
• a: 6.641 ± 0.002 Å
• b: 18.642 ± 0.006 Å
• c: 8.017 ± 0.003 Å
• α: 90°
• β: 103.797 ± 0.004°
• γ: 90°
• Cell volume: 963.9 ± 0.6 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: 0.0532
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes