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Information card for entry 4002956
Preview
| Coordinates | 4002956.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Celecixib |
|---|---|
| Chemical name | 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide |
| Formula | C17 H14 F3 N3 O2 S |
| Calculated formula | C17 H14 F3 N3 O2 S |
| SMILES | S(=O)(=O)(N)c1ccc(n2nc(C(F)(F)F)cc2c2ccc(cc2)C)cc1 |
| Title of publication | Exceptionally Elastic Single-Component Pharmaceutical Crystals |
| Authors of publication | Wang, Kunlin; Mishra, Manish Kumar; Sun, Changquan Calvin |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2019 |
| Journal volume | 31 |
| Journal issue | 5 |
| Pages of publication | 1794 |
| a | 5.0627 ± 0.0005 Å |
| b | 10.0139 ± 0.0011 Å |
| c | 16.3981 ± 0.0017 Å |
| α | 89.874 ± 0.004° |
| β | 85.867 ± 0.003° |
| γ | 80.53 ± 0.004° |
| Cell volume | 817.84 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0588 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.0834 |
| Weighted residual factors for all reflections included in the refinement | 0.0911 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 220380 (current) | 2019-10-29 | cif/ Adding structures of 4002956 via cif-deposit CGI script. |
4002956.cif |
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Users of the data should acknowledge the original authors of the
structural data.