Information card for entry 1513220

Structure parameters

• Common name: K4C521XC
• Formula: C26 H38 O12
• Calculated formula: C26 H38 O12
• SMILES: O(C(=O)C)[C@H]1[C@H](OC(=O)C)[C@]2(O)[C@]([C@@H](OC(=O)C)CCC2(C)C)([C@H]2CC(=O)[C@@]3(O)[C@@H](O)[C@@H](O[C@]3([C@H]12)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: 11.3438 ± 0.0008 Å
• b: 14.0817 ± 0.0009 Å
• c: 16.2703 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2599 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0421
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No