Information card for entry 2014723

Structure parameters

• Chemical name: 17-Oxo-5α-androstane-3α,4β-diyl diacetate
• Formula: C23 H34 O5
• Calculated formula: C23 H34 O5
• SMILES: O([C@@H]1CC[C@]2([C@H]([C@H]1OC(=O)C)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C)C(=O)C
• Title of publication: 17-Oxo-5α-androstane-3α,4β-diyl diacetate and 17-oxo-5β-androstane-3α,4β-diyl diacetate
• 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 C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o131 - o133
• a: 6.742 ± 0.007 Å
• b: 12.174 ± 0.004 Å
• c: 25.893 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2125 ± 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: 0.1132
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes