Information card for entry 2204081

Structure parameters

• Chemical name: 11-Hydroxy-16,17-epoxypregn-4-ene-3,20-dione
• Formula: C21 H28 O4
• Calculated formula: C21 H28 O4
• SMILES: O=C1CC[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: 11-Hydroxy-16,17-epoxypregn-4-ene-3,20-dione
• Authors of publication: Yongli Wang; Shi Wang; Hongxun Hao; Wei Chen; Qiang Nie
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1337 - o1338
• a: 7.229 ± 0.003 Å
• b: 13.112 ± 0.005 Å
• c: 19.334 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1832.6 ± 1.2 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: 0.0788
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No