Information card for entry 1557527

Structure parameters

• Formula: C15 H16 O10
• Calculated formula: C15 H16 O10
• SMILES: o1c2c3c(C(=O)OCc3c(CC(=O)OCC)c1=O)cc(O)c2O.O.O
• 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: 17.5499 ± 0.0006 Å
• b: 9.7031 ± 0.0004 Å
• c: 8.6354 ± 0.0003 Å
• α: 90°
• β: 95.615 ± 0.003°
• γ: 90°
• Cell volume: 1463.45 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No