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Information card for entry 1549978
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| Coordinates | 1549978.cif |
|---|---|
| Structure factors | 1549978.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(2-Fluorophenyl)-3-hydroxy-4<i>H</i>-chromen-4-one |
|---|---|
| Formula | C15 H9 F O3 |
| Calculated formula | C15 H9 F O3 |
| SMILES | c1(=O)c2ccccc2oc(c1O)c1c(F)cccc1 |
| Title of publication | 2-(2-Fluorophenyl)-3-hydroxy-4<i>H</i>-chromen-4-one |
| Authors of publication | Koh, Dongsoo |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 9 |
| Pages of publication | x181332 |
| a | 22.3701 ± 0.0006 Å |
| b | 6.8836 ± 0.0002 Å |
| c | 15.7987 ± 0.0004 Å |
| α | 90° |
| β | 106.058 ± 0.0013° |
| γ | 90° |
| Cell volume | 2337.88 ± 0.11 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0952 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1104 |
| Weighted residual factors for all reflections included in the refinement | 0.1341 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1549978.cif 1549978.hkl |
| 211117 | 2018-09-22 | cif/ hkl/ Adding structures of 1549978 via cif-deposit CGI script. |
1549978.cif 1549978.hkl |
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Users of the data should acknowledge the original authors of the
structural data.