Information card for entry 1505225

Structure parameters

• Formula: C35 H48 O17
• Calculated formula: C35 H48 O17
• SMILES: O=C1O[C@H]([C@@]2([C@@H](OC(=O)C)C[C@H]3[C@@](O)([C@@H]2C1)[C@H](OC(=O)C)[C@@H]1[C@]2(OC(=O)C)[C@]3([C@H]([C@@]([C@@H]1OC(=O)C)(C)C2)[C@@H](O)C(=O)OC)C)C)c1cocc1.O.O
• Title of publication: Limonoids from the seeds of the marine mangrove Xylocarpus granatum.
• Authors of publication: Yin, Sheng; Wang, Xiao-Ning; Fan, Cheng-Qi; Lin, Li-Ping; Ding, Jian; Yue, Jian-Min
• Journal of publication: Journal of natural products
• Year of publication: 2007
• Journal volume: 70
• Journal issue: 4
• Pages of publication: 682 - 685
• a: 10.8338 ± 0.0013 Å
• b: 12.2421 ± 0.0015 Å
• c: 14.0333 ± 0.0016 Å
• α: 90°
• β: 96.445 ± 0.002°
• γ: 90°
• Cell volume: 1849.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0828
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No