Information card for entry 2213613

Structure parameters

• Chemical name: 9α,11-Epoxy-7α-(methoxycarbonyl)-3-oxo-17α-pregn-4-ene-21,17-carbolactone
• Formula: C28 H38 O7
• Calculated formula: C28 H30 O7
• SMILES: C1CCCO1.COC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2([C@@]23[C@@H]1[C@@H]1CC[C@]4([C@@]1(C)C[C@H]3O2)CCC(=O)O4)C
• Title of publication: Eplerenone tetrahydrofuran solvate
• Authors of publication: Qian Yang; Wei-Dong Ye; Jian-Yong Yuan; Jing-Jing Nie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2068 - o2070
• a: 8.2974 ± 0.0007 Å
• b: 13.1968 ± 0.0011 Å
• c: 23.3855 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2560.7 ± 0.3 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: 0.108
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.187
• Weighted residual factors for all reflections included in the refinement: 0.229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes