Information card for entry 2016612

Structure parameters

• Chemical name: 5β,6β-Epoxy-17-oxoandrostan-3β-yl acetate
• Formula: C21 H30 O4
• Calculated formula: C21 H30 O4
• SMILES: O([C@H]1CC[C@]2([C@@]3(O[C@@H]3C[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C)C(=O)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: 5.8862 ± 0.0001 Å
• b: 15.0988 ± 0.0003 Å
• c: 21.5413 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1914.47 ± 0.06 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: 0.0519
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes