Information card for entry 7221933

Structure parameters

• Formula: C23 H30 O8
• Calculated formula: C23 H30 O8
• SMILES: O([C@H]1CCC([C@]2(O)[C@@H](OC(=O)C)[C@H](O)[C@@H]3[C@@H]([C@@]12C)Cc1occc1C3=O)(C)C)C(=O)C
• 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: 7.6369 ± 0.0003 Å
• b: 9.8408 ± 0.0004 Å
• c: 28.3369 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2129.61 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No