Information card for entry 4518089

Structure parameters

• Formula: C24 H30 O3
• Calculated formula: C24 H30 O3
• SMILES: C1CC(=O)C=C2[C@H]3[C@@H]([C@@H]4[C@@H]([C@@]12C)CC[C@]1([C@H]4[C@H]2[C@@H]([C@]41CCC(=O)O4)C2)C)C3
• Title of publication: Characterization of a New Solvatomorph of Drospirenone by Thermogravimetry–Mass Spectrometry Combined with Other Solid-State Analysis Methods
• Authors of publication: Yuan, Penghui; Yang, Dezhi; Wang, Ruonan; Gong, Ningbo; Zhang, Li; Lu, Yang; Du, Guanhua
• Journal of publication: ACS Omega
• Year of publication: 2020
• a: 12.22 ± 0.004 Å
• b: 12.6 ± 0.005 Å
• c: 12.894 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1985.3 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0398
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No