Information card for entry 2001411

Structure parameters

• Chemical name: Methyl 17β-benzoyloxy-14β-hydroxy-3β-methylethynyl-1,7-dioxo- 5β-androstan-19-oate
• Formula: C30 H36 O7
• Calculated formula: C30 H36 O7
• SMILES: COC(=O)[C@@]12[C@@H](C[C@H](CC1=O)C(=C)C)CC(=O)[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2OC(=O)c1ccccc1)C
• Title of publication: Non-natural 14-hydroxy steroids. III. (±)-Methyl 17β-benzoyloxy-14β-hydroxy-3β-isopropenyl-1,7-dioxo-5β-androstan-19-oate
• Authors of publication: Michel, A. G.; Drouin, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 9
• Pages of publication: 1683 - 1685
• a: 6.4939 ± 0.0003 Å
• b: 11.8032 ± 0.0003 Å
• c: 35.0205 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2684.28 ± 0.18 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.103
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for all reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.064
• Goodness-of-fit parameter for significantly intense reflections: 2.59
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No