Information card for entry 2237543

Structure parameters

• Chemical name: 1β,15α-Dihydroxy-16α,17-epoxypregn-4-ene-3,20-dione
• Formula: C21 H28 O5
• Calculated formula: C21 H28 O5
• SMILES: O[C@@H]1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3[C@@H](O)[C@H]2O[C@@]12C(=O)C)C
• Title of publication: 1β,15α-Dihydroxy-16α,17-epoxypregn-4-ene-3,20-dione
• Authors of publication: Shen, Yan-Bing; Wang, Yi-Bo; Luo, Jian-Mei; Wang, Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o447
• a: 7.6372 ± 0.001 Å
• b: 13.7067 ± 0.0016 Å
• c: 17.083 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1788.3 ± 0.4 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: 0.0568
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes