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Information card for entry 8105135
Preview
| Coordinates | 8105135.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H9 F O3 |
|---|---|
| Calculated formula | C12 H9 F O3 |
| SMILES | Fc1ccc(c2oc(=O)cc(OC)c2)cc1 |
| Title of publication | Crystal structure of 6-(4-fluorophenyl)-4-methoxy-2H-pyran-2-one, C12H9FO3 |
| Authors of publication | Obi, Grace; Zamisa, Sizwe J.; Heerden, Fanie R. van |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2020 |
| Journal volume | 235 |
| Journal issue | 2 |
| Pages of publication | 445 - 446 |
| a | 7.1983 ± 0.0006 Å |
| b | 7.3732 ± 0.0006 Å |
| c | 9.6439 ± 0.0008 Å |
| α | 81.489 ± 0.005° |
| β | 88.634 ± 0.004° |
| γ | 71.065 ± 0.004° |
| Cell volume | 478.66 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0393 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections included in the refinement | 0.1015 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274878 (current) | 2022-05-04 | cif/ Adding structures of 8105135 via cif-deposit CGI script. |
8105135.cif |
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Users of the data should acknowledge the original authors of the
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