Information card for entry 1513219

Structure parameters

• Formula: C28 H40 O11
• Calculated formula: C28 H40 O11
• SMILES: O([C@H]1CCC([C@]2(O)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]3[C@@H]([C@@]12C)C[C@]1(C(=O)O[C@@H]2O[C@H]12)[C@@]3(OCC)C)(C)C)C(=O)C
• Title of publication: Caesalminaxins A‒L, Cassane Diterpenoids from the Seeds ofCaesalpinia minax
• Authors of publication: Zheng, Yong; Zhang, Shu-Wei; Cong, Hai-Jian; Huang, Yu-Jie; Xuan, Li-Jiang
• Journal of publication: Journal of Natural Products
• Year of publication: 2013
• Journal volume: 76
• Journal issue: 12
• Pages of publication: 2210
• a: 11.6397 ± 0.0002 Å
• b: 11.7388 ± 0.0002 Å
• c: 19.9846 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2730.62 ± 0.08 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0345
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No