Information card for entry 7153091

Structure parameters

• Formula: C23 H30 O3
• Calculated formula: C23 H30 O3
• SMILES: C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@@H]3[C@H]2[C@@H]([C@@]31CCC(=O)O3)C2)C
• Title of publication: A facile total synthesis of drospirenone isomers containing 14β-hydrogen configuration.
• Authors of publication: Wan, Wen; Ma, Guobin; Gao, Wei; Wang, Jing; Li, Lei; Rao, Shangqin; Zheng, Chunfang; Jiang, Haizhen; Deng, Hongmei; Hao, Jian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 38
• Pages of publication: 6597 - 6603
• a: 6.2123 ± 0.0008 Å
• b: 14.7435 ± 0.0019 Å
• c: 20.723 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1898 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0407
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No