Information card for entry 2212214

Structure parameters

• Chemical name: 3,6-O,O-Diacetylswietenolide 0.25-hydrate
• Formula: C31 H38.5 O10.25
• Calculated formula: C31 H38.5 O10.25
• SMILES: COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](OC(=O)C)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3(C(=C1C2)CC(=O)O[C@H]3c1ccoc1)C)OC(=O)C.O
• Title of publication: 3,6-Di-<i>O</i>-acetylswietenolide 0.25-hydrate
• Authors of publication: Robert G. Fowles; Baldwin S. Mootoo; Russel Ramsewak; William Reynolds; Alan J. Lough
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o660 - o661
• a: 12.503 ± 0.0002 Å
• b: 13.7366 ± 0.0002 Å
• c: 16.7164 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2871.02 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.056
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes