Information card for entry 1514170

Structure parameters

• Formula: C28 H38 O10
• Calculated formula: C28 H38 O10
• SMILES: COC(=O)C[C@H]1OC([C@H]2[C@@]1(C)[C@H]1[C@@H](O)C[C@@]3([C@]4([C@@]1(C(=O)C2)C)O[C@@H]4C(=O)O[C@H]3c1cocc1)C)(C)C.CO.CO
• Title of publication: A,D-seco-Limonoids from the Stems of Clausena emarginata.
• Authors of publication: Xia, Hong-Min; Li, Chuang-Jun; Yang, Jing-Zhi; Ma, Jie; Chen, Xiao-Guang; Zhang, Dan; Li, Li; Zhang, Dong-Ming
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 4
• Pages of publication: 784 - 791
• a: 14.8427 ± 0.0015 Å
• b: 12.9239 ± 0.0008 Å
• c: 15.4124 ± 0.0014 Å
• α: 90°
• β: 118.131 ± 0.012°
• γ: 90°
• Cell volume: 2607.2 ± 0.5 ų
• Cell temperature: 98.3 K
• Ambient diffraction temperature: 98.3 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: 0.0497
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No