Information card for entry 1517411

Structure parameters

• Formula: C37 H52 O12
• Calculated formula: C37 H52 O12
• SMILES: [C@@]12([C@@]3([C@H](C([C@H](CC(=O)OC)[C@]1([C@@H]1[C@@]([C@H]4[C@@](CC1)([C@H](c1cocc1)OC(=O)C4)C)([C@@H]3OC(=O)[C@H](CC)C)O2)C)(C)C)OC(=O)[C@H](CC)C)O)O
• Title of publication: Weakly Anti-inflammatory Limonoids from the Seeds of Xylocarpus rumphii.
• Authors of publication: Sarigaputi, Chanin; Sommit, Damrong; Teerawatananond, Thapong; Pudhom, Khanitha
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 9
• Pages of publication: 2037 - 2043
• a: 12.1699 ± 0.001 Å
• b: 12.3165 ± 0.0016 Å
• c: 24.075 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3608.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.075
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1888
• Goodness-of-fit parameter for all reflections included in the refinement: 0.774
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No