Information card for entry 1559356

Structure parameters

• Formula: C12 H18 O8
• Calculated formula: C12 H18 O8
• SMILES: O1[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O[C@@H](C1)C(=C)C(=O)OC)CO
• Title of publication: Hydroxylated Ethacrylic and Tiglic Acid Derivatives from the Stems and Branches of <i>Enkianthus chinensis</i> and Their Potential Anti-inflammatory Activities.
• Authors of publication: Wang, Hai-Qiang; Ma, Shuang-Gang; Lin, Ming-Bao; Hou, Qi; Ma, Min; Yu, Shi-Shan
• Journal of publication: Journal of natural products
• Year of publication: 2020
• Journal volume: 83
• Journal issue: 10
• Pages of publication: 2867 - 2876
• a: 5.6906 ± 0.0002 Å
• b: 7.5658 ± 0.0003 Å
• c: 30.679 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1320.85 ± 0.15 ų
• Cell temperature: 108.2 ± 0.1 K
• Ambient diffraction temperature: 108.2 ± 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: 0.0354
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0855
• 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