Information card for entry 1513222

Structure parameters

• Formula: C29 H44 O11
• Calculated formula: C29 H44 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(OC)O[C@H](OC)C=C1[C@]3(OC)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: 20.3979 ± 0.0007 Å
• b: 9.6961 ± 0.0003 Å
• c: 16.0481 ± 0.0006 Å
• α: 90°
• β: 99.429 ± 0.002°
• γ: 90°
• Cell volume: 3131.11 ± 0.19 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1793
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No