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Information card for entry 1557523
Preview
| Coordinates | 1557523.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1557523.cif |
| 249149 | 2020-03-07 | cif/ Adding structures of 1557523 via cif-deposit CGI script. |
1557523.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.