Information card for entry 2230220

Structure parameters

• Chemical name: 11,20-Dihydroxy-3-oxopregna-1,4-dien-21-oic acid monohydrate
• Formula: C21 H30 O6
• Calculated formula: C21 H30 O6
• SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@@H]2[C@@H](O)C(=O)O)C)C.O
• Title of publication: 11,20-Dihydroxy-3-oxopregna-1,4-dien-21-oic acid monohydrate
• Authors of publication: Guo, Zhanqiang; Tang, Shengan; Duan, Hongquan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1290
• a: 11.801 ± 0.002 Å
• b: 12.526 ± 0.003 Å
• c: 12.884 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1904.5 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0381
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes