Information card for entry 7153092

Structure parameters

• Formula: C24 H30 O3
• Calculated formula: C24 H30 O3
• SMILES: C1(=O)CC[C@]2(C(=C1)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2([C@@H]1[C@@H]1C[C@@H]1[C@@]12CCC(=O)O1)C)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: 6.9415 ± 0.0009 Å
• b: 13.2918 ± 0.0017 Å
• c: 10.6904 ± 0.0014 Å
• α: 90°
• β: 96.511 ± 0.002°
• γ: 90°
• Cell volume: 980 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.487
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No