Information card for entry 2210525

Structure parameters

• Chemical name: 16α,17α-Epoxypregna-11α-hydroxy-1,4-diene-3,20-dione
• Formula: C21 H26 O4
• Calculated formula: C21 H26 O4
• SMILES: O=C1C=C[C@@]2(C(=C1)CC[C@H]1[C@H]2[C@@H](O)C[C@@]2([C@@H]1C[C@@H]1O[C@]21C(=O)C)C)C
• Title of publication: 16α,17α-Epoxypregna-11α-hydroxy-1,4-diene-3,20-dione
• Authors of publication: Hai-Yang Jiang; Yong-Li Wang; Lina Zhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4446 - o4447
• a: 6.1342 ± 0.0012 Å
• b: 15.433 ± 0.003 Å
• c: 19.029 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1801.5 ± 0.6 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: 0.106
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes