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Information card for entry 2239367
Preview
| Coordinates | 2239367.cif |
|---|---|
| Structure factors | 2239367.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 6-Fluoro-4-oxo-4<i>H</i>-chromene-3-carbaldehyde |
|---|---|
| Formula | C10 H5 F O3 |
| Calculated formula | C10 H5 F O3 |
| SMILES | O=Cc1coc2c(c1=O)cc(cc2)F |
| Title of publication | 6-Fluoro-4-oxo-4<i>H</i>-chromene-3-carbaldehyde |
| Authors of publication | Ishikawa, Yoshinobu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o583 |
| a | 7.853 ± 0.0019 Å |
| b | 5.602 ± 0.0017 Å |
| c | 17.987 ± 0.005 Å |
| α | 90° |
| β | 95.09 ± 0.02° |
| γ | 90° |
| Cell volume | 788.2 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for all reflections included in the refinement | 0.1063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239367.cif 2239367.hkl |
| 181893 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239367.cif 2239367.hkl |
| 181312 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/93. |
2239367.cif 2239367.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239367.cif 2239367.hkl |
| 110441 | 2014-04-19 | cif/ hkl/ Adding structures of 2239367 via cif-deposit CGI script. |
2239367.cif 2239367.hkl |
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Users of the data should acknowledge the original authors of the
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