Information card for entry 1502809

Structure parameters

• Formula: C32 H40 O10
• Calculated formula: C32 H40 O10
• SMILES: C1(=O)C(=CC([C@H](CC(=O)OC)[C@H]1C)(C)C)[C@H]([C@]1(C(=O)CC[C@@]2(C1=CC(=O)O[C@H]2c1cocc1)C)O)OC(=O)[C@H](CC)C
• Title of publication: Limonoids from the Seeds of a Hainan Mangrove,Xylocarpus granatum
• Authors of publication: Pan, Jian-Yu; Chen, Shi-Lin; Li, Min-Yi; Li, Jun; Yang, Mei-Hua; Wu, Jun
• Journal of publication: Journal of Natural Products
• Year of publication: 2010
• Journal volume: 73
• Journal issue: 10
• Pages of publication: 1672
• a: 7.9418 ± 0.0004 Å
• b: 16.2706 ± 0.0009 Å
• c: 11.6249 ± 0.0006 Å
• α: 90°
• β: 96.814 ± 0.001°
• γ: 90°
• Cell volume: 1491.53 ± 0.14 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: 0.041
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No