Information card for entry 1543975

Structure parameters

• Formula: C35 H40.5 O15.25
• Calculated formula: C35 H40.5 O15.25
• SMILES: O[C@@]12[C@@]3(OC(=O)C)[C@@H](OC(=O)C)[C@@]45O[C@]6(O[C@]4([C@@]1([C@H]([C@@]([C@@H]3OC(=O)C)(C)C2)CC(=O)OC)C)C[C@H](O6)[C@@]1(C5=CC(=O)O[C@H]1c1cocc1)C)C.O
• Title of publication: Thaixylomolins O–R: four new limonoids from the Trang mangrove, Xylocarpus moluccensis
• Authors of publication: Dai, Yi-Guo; Li, Wan-Shan; Pedpradab, Patchara; Liu, Jun-Jun; Wu, Jun; Shen, Li
• Journal of publication: RSC Advances
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 89
• Pages of publication: 85978 - 85984
• a: 10.2921 ± 0.0001 Å
• b: 12.3711 ± 0.0001 Å
• c: 26.3067 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3349.49 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0314
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No