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Information card for entry 2241985
Preview
| Coordinates | 2241985.cif |
|---|---|
| Structure factors | 2241985.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Oxo-2<i>H</i>-chromen-3-yl 4-chlorobenzoate |
|---|---|
| Formula | C16 H9 Cl O4 |
| Calculated formula | C16 H9 Cl O4 |
| SMILES | c1(=O)c(cc2ccccc2o1)OC(=O)c1ccc(cc1)Cl |
| Title of publication | Crystal structure of 2-oxo-2<i>H</i>-chromen-3-yl 4-chlorobenzoate and Hirshfeld surface analysis |
| Authors of publication | Ziki, Eric; Sosso, Siaka; Mansilla-Koblavi, Frédérica; Djandé, Abdoulaye; Kakou-Yao, Rita |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 1 |
| Pages of publication | 45 - 47 |
| a | 6.7866 ± 0.0004 Å |
| b | 7.1789 ± 0.0003 Å |
| c | 14.0981 ± 0.0005 Å |
| α | 94.098 ± 0.003° |
| β | 93.461 ± 0.004° |
| γ | 106.154 ± 0.004° |
| Cell volume | 655.75 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.044 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.1012 |
| Weighted residual factors for all reflections included in the refinement | 0.1058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241985.cif 2241985.hkl |
| 189164 | 2016-12-17 | cif/ hkl/ Adding structures of 2241985 via cif-deposit CGI script. |
2241985.cif 2241985.hkl |
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Users of the data should acknowledge the original authors of the
structural data.