Information card for entry 2226853

Structure parameters

• Common name: Xyloccensin L
• Chemical name: (1<i>R</i>,4a<i>R</i>,4b<i>S</i>,5a<i>R</i>,6a<i>R</i>,9<i>R</i>, 10<i>S</i>,10a<i>S</i>,10b<i>R</i>,12a<i>R</i>,13<i>R</i>)-1-(furan-3-yl)- 6a-hydroxy-10-(2-methoxy-2-oxoethyl)-9,10a,12a-trimethyl-3-oxododecahydro- 1<i>H</i>,3<i>H</i>,5a<i>H</i>-6,9-methanoisochromeno[6,5- <i>f</i>]oxireno[<i>g</i>]chromen-13-yl (2<i>E</i>)-2-methylbut-2-enoate
• Formula: C32 H40 O10
• Calculated formula: C32 H40 O10
• SMILES: [C@]12([C@@H]3[C@H]([C@]([C@H](CC(=O)OC)[C@]1([C@@H]1[C@@]4([C@H]5[C@@](CC1)([C@H](c1cocc1)OC(=O)C5)C)[C@@H]3O4)C)(C)CO2)OC(=O)C(=C\C)\C)O
• Title of publication: Xyloccensin L
• Authors of publication: Feng, Gang; Zhang, Jing; Li, Jun; Satyanandamurty, Tirumani; Wu, Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2111 - o2112
• a: 8.3859 ± 0.0004 Å
• b: 11.0454 ± 0.0005 Å
• c: 31.0799 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2878.8 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.042
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes