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Information card for entry 8107300
Preview
| Coordinates | 8107300.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H12 F3 N O3 |
|---|---|
| Calculated formula | C14 H12 F3 N O3 |
| Title of publication | The crystal structure of ethyl 2,3,5-trifluoro-4-(4-oxo-3,4-dihydropyridin-1(2H)-yl)benzoate, C14H12F3NO3 |
| Authors of publication | Wang, Jingjing; Wu, Yundeng; Li, Yong |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 6 |
| Pages of publication | 1087 - 1089 |
| a | 14.4583 ± 0.0012 Å |
| b | 6.6553 ± 0.0005 Å |
| c | 14.8395 ± 0.0011 Å |
| α | 90° |
| β | 113.733 ± 0.003° |
| γ | 90° |
| Cell volume | 1307.16 ± 0.18 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0589 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1235 |
| Weighted residual factors for all reflections included in the refinement | 0.1326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284348 (current) | 2023-06-05 | cif/ Adding structures of 8107300 via cif-deposit CGI script. |
8107300.cif |
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Users of the data should acknowledge the original authors of the
structural data.