Information card for entry 2227254

Structure parameters

• Common name: 6-<i>O</i>-acetylswietenolide
• 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-acetoxy-4-(3-furanyl)-10-hydroxy-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: C29 H36 O9
• Calculated formula: C29 H36 O9
• SMILES: o1ccc(c1)[C@@H]1OC(=O)CC2=C3[C@H](CC[C@@]12C)[C@]1(C(=O)[C@@H](C3)[C@@H](O)C([C@@H]1[C@@H](OC(=O)C)C(=O)OC)(C)C)C
• Title of publication: (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-acetoxy-4-(3-furanyl)-10-hydroxy-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 (6-<i>O</i>-acetylswietenolide) 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: 11
• Pages of publication: o2802 - o2803
• a: 11.5648 ± 0.0009 Å
• b: 8.4355 ± 0.0006 Å
• c: 14.5082 ± 0.0011 Å
• α: 90°
• β: 112.985 ± 0.001°
• γ: 90°
• Cell volume: 1302.98 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0384
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes