Information card for entry 2216851

Structure parameters

• Chemical name: 9α,11-Epoxy-7α-(methoxycarbonyl)-3-oxo-17α-pregn-4-ene-21,17-carbolactone dioxane solvate
• Formula: C28 H38 O8
• Calculated formula: C28 H38 O8
• Title of publication: Eplerenone 1,4-dioxane solvate
• Authors of publication: Lu-Zhuang Xu; Qian Yang; Jing-Jing Nie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4898 - o4898
• a: 8.2308 ± 0.0008 Å
• b: 13.558 ± 0.0012 Å
• c: 23.2279 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2592.1 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0967
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1826
• Weighted residual factors for all reflections included in the refinement: 0.2086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes