Information card for entry 1547077

Structure parameters

• Formula: C30 H24 O6
• Calculated formula: C30 H24 O6
• SMILES: O1[C@H](c2ccccc2)C[C@H]2c3c(O)c(C(=O)/C=C/c4ccccc4)ccc3O[C@@]31[C@]2(O)C=CC(=O)C3
• Title of publication: Four Hybrid Flavan-Chalcones, Caesalpinnone A Possessing a 10,11-Dioxatricyclic [5.3.3.0(1,6)]Tridecane-Bridged System and Caesalpinflavans A-C from Caesalpinia enneaphylla.
• Authors of publication: Zhang, Lan-Jun; Bi, De-Wen; Hu, Jiangmiao; Mu, Wei-Hua; Li, Yuan-Ping; Xia, Guang-Hui; Yang, Liu; Li, Xiao-Nian; Liang, Xue-Song; Wang, Li-Qin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 16
• Pages of publication: 4315 - 4318
• a: 11.7456 ± 0.0004 Å
• b: 16.9831 ± 0.0006 Å
• c: 12.0924 ± 0.0004 Å
• α: 90°
• β: 94.193 ± 0.001°
• γ: 90°
• Cell volume: 2405.7 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0625
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No