Information card for entry 1559691

Structure parameters

• Formula: C39 H50 O12
• Calculated formula: C39 H50 O12
• SMILES: O(C(=O)c1ccccc1)[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H](OC(=O)C)C[C@H]3OC(=O)C)([C@H]([C@@]1(C1=C([C@H](c2ccoc2)C[C@H]1OC)C)C)CC(=O)OC)C)C.O
• Title of publication: Bioactive Limonoids and Triterpenoids from the Fruits of <i>Melia azedarach</i>.
• Authors of publication: Song, Min; Zhang, Jian; Chan, Ging; Hou, Ying; Chen, Xiu-Ping; Zhang, Xiao-Qi; Ye, Wen-Cai; Zhang, Qing-Wen
• Journal of publication: Journal of natural products
• Year of publication: 2020
• a: 13.757 ± 0.0001 Å
• b: 15.5959 ± 0.0001 Å
• c: 16.8013 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3604.77 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0347
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No