Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022172
Preview
| Coordinates | 2022172.cif |
|---|---|
| Structure factors | 2022172.hkl |
| Original IUCr paper | HTML |
| Common name | Celecoxib dimethylacetamide monosolvate |
|---|---|
| Chemical name | 4-[5-(4-Methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide dimethylacetamide monosolvate |
| Formula | C21 H23 F3 N4 O3 S |
| Calculated formula | C21 H23 F3 N4 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 | 11.9584 ± 0.0003 Å |
| b | 9.2028 ± 0.0002 Å |
| c | 21.2811 ± 0.0006 Å |
| α | 90° |
| β | 103.383 ± 0.0012° |
| γ | 90° |
| Cell volume | 2278.41 ± 0.1 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 | 0.0554 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.121 |
| Weighted residual factors for all reflections included in the refinement | 0.1289 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
2022172.cif 2022172.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.