Information card for entry 1553870

Structure parameters

• Formula: C31 H38 O9
• Calculated formula: C31 H38 O9
• SMILES: O([C@@H]1[C@H](OC(=O)C)[C@@]2(C(=C3C[C@@H]4[C@@H](C(=C)[C@H](C(C4=O)(C)C)CC(=O)OC)[C@@H]13)[C@H](O)C[C@H]2c1ccoc1)C)C(=O)C
• Title of publication: Rearranged limonoids with unique 6/5/6/5 tetracarbocyclic skeletons from Toona ciliata and biomimetic structure divergence
• Authors of publication: Luo, Jun; Huang, Wan-Sha; Hu, Sheng-Mou; Zhang, Pan-Pan; Zhou, Xu-Wei; Wang, Xiao-Bing; Yang, Ming-Hua; Luo, Jian-Guang; Wang, Chen; Liu, Chang; Yao, He-Quan; Zhang, Can; Sun, Hong-Bin; Chen, Yi-Jun; Kong, Ling-Yi
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 2417
• a: 7.9044 ± 0.0001 Å
• b: 11.5678 ± 0.0002 Å
• c: 15.8146 ± 0.0002 Å
• α: 90°
• β: 98.267 ± 0.001°
• γ: 90°
• Cell volume: 1431.01 ± 0.04 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.035
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No