Information card for entry 7221934

Structure parameters

• Formula: C24 H36 O9
• Calculated formula: C24 H36 O9
• SMILES: O([C@H]1[C@@H](OC(=O)C)CC([C@]2(O)CC[C@@H]3[C@@H]([C@@]12C)C[C@]1(OC(=O)C=C1[C@@H]3C)O)(C)C)C(=O)C.O
• Title of publication: New structures, chemotaxonomic significance and COX-2 inhibitory activities of cassane-type diterpenoids from the seeds of Caesalpinia minax
• Authors of publication: Zhang, Jianlong; Chen, Zhi-Hua; Xu, Jun; Li, Juan; Tan, Ya-Fang; Zhou, Ju-Hua; Ye, Wen-Cai; Tian, Hai-Yan; Jiang, Renwang
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 6.7833 ± 0.0005 Å
• b: 12.2913 ± 0.0007 Å
• c: 14.6874 ± 0.0007 Å
• α: 90°
• β: 101.192 ± 0.005°
• γ: 90°
• Cell volume: 1201.28 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0507
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No