Information card for entry 1557522

Structure parameters

• Formula: C19 H20 O11
• Calculated formula: C19 H20 O11
• SMILES: O1C(=O)c2c(c(O)c(O)c(O)c2)[C@@H]([C@H]1C(=O)OCC)/C(=C\C(=O)OCC)C(=O)OC
• Title of publication: Isolation, Absolute Configuration, and Biological Activities of Chebulic Acid and Brevifolincarboxylic Acid Derivatives from Euphorbia hirta
• Authors of publication: Yang, Zi-Ni; Su, Bao-Jun; Wang, Ya-Qi; Liao, Hai-Bing; Chen, Zhen-Feng; Liang, Dong
• Journal of publication: Journal of Natural Products
• Year of publication: 2020
• a: 7.72414 ± 0.00016 Å
• b: 9.75163 ± 0.00017 Å
• c: 26.1754 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1971.61 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0383
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No