Information card for entry 2222160

Structure parameters

• Chemical name: Methyl 3β-methoxycarbonyloxy-4,4-dimethyl-17-oxo- 16α-(3-oxobutyl)androstane-16β-carboxylate
• Formula: C29 H44 O7
• Calculated formula: C29 H44 O7
• SMILES: O=C1[C@]2(CC[C@H]3[C@@H](CC[C@H]4C([C@@H](OC(=O)OC)CC[C@]34C)(C)C)[C@@H]2C[C@]1(CCC(=O)C)C(=O)OC)C
• Title of publication: Methyl 3β-methoxycarbonyloxy-4,4-dimethyl-17-oxo-16α-(3-oxobutyl)-16β-carboxylate
• Authors of publication: Yan, Xin; Xu, Shiqing; Wang, Jingmei; Chen, Ying; Xia, Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1283
• a: 8.464 ± 0.003 Å
• b: 9.901 ± 0.003 Å
• c: 32.917 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2758.5 ± 1.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.073
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes