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Information card for entry 1546656
Preview
| Coordinates | 1546656.cif |
|---|---|
| Structure factors | 1546656.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Oxo-2<i>H</i>-chromen-3-yl benzoate |
|---|---|
| Formula | C16 H10 O4 |
| Calculated formula | C16 H10 O4 |
| SMILES | o1c(=O)c(OC(=O)c2ccccc2)cc2c1cccc2 |
| Title of publication | 2-Oxo-2<i>H</i>-chromen-3-yl benzoate |
| Authors of publication | Kambo, Konan René; Sosso, Siaka; Mansilla-Koblavi, F.; Djandé, Abdoulaye; Kakou-Yao, Rita |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 5 |
| Pages of publication | x170663 |
| a | 6.9243 ± 0.0006 Å |
| b | 7.7262 ± 0.0008 Å |
| c | 11.8168 ± 0.0006 Å |
| α | 84.55 ± 0.006° |
| β | 81.852 ± 0.006° |
| γ | 83.023 ± 0.008° |
| Cell volume | 619.22 ± 0.09 Å3 |
| Cell temperature | 298 ± 0.2 K |
| Ambient diffraction temperature | 298 ± 0.2 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 | 0.075 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1412 |
| Weighted residual factors for all reflections included in the refinement | 0.1589 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546656.cif 1546656.hkl |
| 199250 | 2017-07-25 | cif/ hkl/ Adding structures of 1546656 via cif-deposit CGI script. |
1546656.cif 1546656.hkl |
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.