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Information card for entry 1546640
Preview
| Coordinates | 1546640.cif |
|---|---|
| Structure factors | 1546640.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Oxo-2<i>H</i>-chromen-3-yl 4-fluorobenzoate |
|---|---|
| Formula | C16 H9 F O4 |
| Calculated formula | C16 H9 F O4 |
| SMILES | o1c2c(cc(OC(=O)c3ccc(F)cc3)c1=O)cccc2 |
| Title of publication | 2-Oxo-2<i>H</i>-chromen-3-yl 4-fluorobenzoate |
| Authors of publication | Ziki, Eric; Sosso, Siaka; Cissé, Lamine; Bany, Guy Euloge; Djandé, Abdoulaye; Kakou-Yao, Rita |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 4 |
| Pages of publication | x170550 |
| a | 6.8116 ± 0.0002 Å |
| b | 7.2402 ± 0.0002 Å |
| c | 13.4826 ± 0.0003 Å |
| α | 96.943 ± 0.002° |
| β | 90.862 ± 0.002° |
| γ | 106.139 ± 0.002° |
| Cell volume | 633.21 ± 0.03 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 | 0.0394 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0963 |
| Weighted residual factors for all reflections included in the refinement | 0.0998 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1546640.cif 1546640.hkl |
| 199234 | 2017-07-25 | cif/ hkl/ Adding structures of 1546640 via cif-deposit CGI script. |
1546640.cif 1546640.hkl |
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Users of the data should acknowledge the original authors of the
structural data.