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Information card for entry 2242461
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| Coordinates | 2242461.cif |
|---|---|
| Structure factors | 2242461.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | coumarin |
|---|---|
| Chemical name | 2-Oxo-2<i>H</i>-chromen-7-yl 4-fluorobenzoate |
| Formula | C16 H9 F O4 |
| Calculated formula | C16 H9 F O4 |
| SMILES | o1c2cc(OC(=O)c3ccc(F)cc3)ccc2ccc1=O |
| Title of publication | Crystal structure of 2-oxo-2<i>H</i>-chromen-7-yl 4-fluorobenzoate |
| Authors of publication | Abou, Akoun; Yoda, Jules; Djandé, Abdoulaye; Coussan, Stéphane; Zoueu, T. Jérémie |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 5 |
| Pages of publication | 761 - 765 |
| a | 4.0181 ± 0.0002 Å |
| b | 5.7296 ± 0.0003 Å |
| c | 27.5566 ± 0.0014 Å |
| α | 90° |
| β | 91.66 ± 0.004° |
| γ | 90° |
| Cell volume | 634.14 ± 0.06 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0364 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0974 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| 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. |
2242461.cif 2242461.hkl |
| 207554 | 2018-04-30 | cif/ hkl/ Adding structures of 2242461 via cif-deposit CGI script. |
2242461.cif 2242461.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.