Information card for entry 2226059

Structure parameters

• Common name: swietenolide diacetate
• Chemical name: (α<i>R</i>,4<i>R</i>,4a<i>R</i>,6a<i>S</i>,7<i>R</i>,8<i>S</i>,10<i>R</i>, 11<i>S</i>)-Methyl α,10-diacetoxy-4-(3-furyl)-4a,7,9,9-tetramethyl-2,13-dioxo- 1,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydro-7,11-methano-2<i>H</i>- cycloocta[<i>f</i>][2]benzopyran-8-acetate
• Formula: C31 H38 O10
• Calculated formula: C31 H38 O10
• SMILES: o1cc(cc1)[C@@H]1OC(=O)CC2=C3[C@H](CC[C@@]12C)[C@]1(C)[C@@H]([C@@H](OC(=O)C)C(=O)OC)C(C)(C)[C@H](OC(=O)C)[C@H](C3)C1=O
• Title of publication: Swietenolide diacetate from the seeds of <i>Swietenia macrophylla</i>
• Authors of publication: Goh, Bey Hing; Abdul Kadir, Habsah; Abdul Malek, Sri Nurestri; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1396
• a: 12.5889 ± 0.0011 Å
• b: 13.7109 ± 0.0012 Å
• c: 17.0045 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2935.1 ± 0.4 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: 0.0815
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes