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Information card for entry 7215307
Preview
| Coordinates | 7215307.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 6-fluoroaspirin |
|---|---|
| Chemical name | 2-acetyloxy-6-fluorobenzoic acid |
| Formula | C9 H7 F O4 |
| Calculated formula | C9 H7 F O4 |
| SMILES | Fc1c(C(=O)O)c(OC(=O)C)ccc1 |
| Title of publication | Further crystal structures for the substituted aspirin family of molecules: the first aspirin carboxylate catemer and a detailed assessment of the subtle influences of weak intermolecular interactions |
| Authors of publication | Hursthouse, Michael B.; Montis, Riccardo; Tizzard, Graham J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 10 |
| Pages of publication | 3390 |
| a | 7.3711 ± 0.0002 Å |
| b | 7.0952 ± 0.0001 Å |
| c | 16.7141 ± 0.0004 Å |
| α | 90° |
| β | 100.919 ± 0.001° |
| γ | 90° |
| Cell volume | 858.31 ± 0.03 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0439 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0877 |
| Weighted residual factors for all reflections included in the refinement | 0.0918 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7215307.cif |
| 180484 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/53. |
7215307.cif |
| 171772 | 2015-12-31 | cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries. |
7215307.cif |
| 111910 | 2014-04-28 | cif/ Adding structures of 7215303, 7215304, 7215305, 7215306, 7215307 via cif-deposit CGI script. |
7215307.cif |
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