Information card for entry 2016613

Structure parameters

• Chemical name: 5β,6β-Epoxy-20-oxopregnan-3β-yl acetate
• Formula: C23 H34 O4
• Calculated formula: C23 H34 O4
• SMILES: C1C[C@H](OC(=O)C)C[C@@]23O[C@@H]2C[C@@H]2[C@@H]([C@@]13C)CC[C@]1([C@H]2CC[C@@H]1C(=O)C)C
• Title of publication: 5β,6β-Epoxy-17-oxoandrostan-3β-yl acetate and 5β,6β-epoxy-20-oxopregnan-3β-yl acetate
• Authors of publication: Pinto, Rui M. A.; Salvador, Jorge A. R.; Paixão, José A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o279 - o282
• a: 6.2955 ± 0.0001 Å
• b: 11.893 ± 0.0001 Å
• c: 27.9396 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2091.9 ± 0.05 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: 0.0492
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1268
• 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: Yes