Information card for entry 2221419

Structure parameters

• Chemical name: 3α,4α-Epoxy-5α-androstan-17β-yl acetate
• Formula: C21 H32 O3
• Calculated formula: C21 H32 O3
• SMILES: O1[C@@H]2CC[C@]3([C@H]([C@H]12)CC[C@@H]1[C@@H]3CC[C@]2([C@H]1CC[C@@H]2OC(=O)C)C)C
• Title of publication: 3α,4α-Epoxy-5α-androstan-17β-yl acetate
• Authors of publication: Andrade, L. C.R.; Paixão, J. A.; de Almeida, M.J.M.; Fernandes Roleira, F. M.; Tavares da Silva, E. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o814
• a: 6.276 ± 0.0002 Å
• b: 11.7272 ± 0.0019 Å
• c: 25.0888 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1846.5 ± 0.3 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: 0.0658
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes