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Information card for entry 2022175
Preview
| Coordinates | 2022175.cif |
|---|---|
| Structure factors | 2022175.hkl |
| Original IUCr paper | HTML |
| Common name | Celecoxib 1,3-dimethyltetrahydropyrimidin-2(1H)-one monosolvate |
|---|---|
| Chemical name | 4-[5-(4-Methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide 1,3-dimethyltetrahydropyrimidin-2(1<i>H</i>)-one monosolvate |
| Formula | C23 H26 F3 N5 O3 S |
| Calculated formula | C23 H26 F3 N5 O3 S |
| Title of publication | Intermolecular interactions and disorder in six isostructural celecoxib solvates |
| Authors of publication | Bond, Andrew D.; Sun, Changquan C. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 7 |
| a | 12.4495 ± 0.0017 Å |
| b | 8.7822 ± 0.0013 Å |
| c | 22.656 ± 0.003 Å |
| α | 90° |
| β | 97.861 ± 0.005° |
| γ | 90° |
| Cell volume | 2453.8 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0469 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.1179 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253533 (current) | 2020-06-28 | cif/ hkl/ Adding structures of 2022171, 2022172, 2022173, 2022174, 2022175, 2022176 via cif-deposit CGI script. |
2022175.cif 2022175.hkl |
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Users of the data should acknowledge the original authors of the
structural data.