Information card for entry 2206285

Structure parameters

• Chemical name: (25R)-spirost-5-en-3-ol dimethyl sulfoxide solvate
• Formula: C29 H48 O4 S
• Calculated formula: C29 H48 O4 S
• SMILES: S(=O)(C)C.O1[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@@]6([C@H]5CC[C@@]4([C@H]3[C@@H]2C)C)C)CC[C@H](C1)C
• Title of publication: (25<i>R</i>)-Spirost-5-en-3-ol dimethyl sulfoxide solvate
• Authors of publication: Xiufeng Zhang; Yan Cui; Lanfen Wang; Shiwei Zhang; Baozhen Yan; Yang Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2324 - o2325
• a: 7.4688 ± 0.0015 Å
• b: 9.6157 ± 0.0019 Å
• c: 39.192 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2814.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1408
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes