Information card for entry 1557523

Structure parameters

• Formula: C17 H16 O9
• Calculated formula: C17 H16 O9
• SMILES: o1c2c(c3c(c1=O)cc(O)c(O)c3O)C(OCC)(C(=O)OCC)CC2=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: 8.1135 ± 0.001 Å
• b: 9.1532 ± 0.0013 Å
• c: 11.5337 ± 0.0014 Å
• α: 79.165 ± 0.011°
• β: 79.443 ± 0.01°
• γ: 80.1 ± 0.011°
• Cell volume: 818.61 ± 0.19 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No