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Information card for entry 7126910
Preview
| Coordinates | 7126910.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Celecoxib |
|---|---|
| Formula | C17 H14 F3 N3 O2 S |
| Calculated formula | C17 H14 F3 N3 O2 S |
| SMILES | S(=O)(=O)(N)c1ccc(n2nc(cc2c2ccc(cc2)C)C(F)(F)F)cc1 |
| Title of publication | A general method for cultivating single crystals from melt microdroplets. |
| Authors of publication | Ou, Xiao; Li, Xizhen; Rong, Haowei; Yu, Lian; Lu, Ming |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 69 |
| Pages of publication | 9950 - 9953 |
| a | 5.064 ± 0.0001 Å |
| b | 10.0139 ± 0.0001 Å |
| c | 16.4073 ± 0.0001 Å |
| α | 89.882 ± 0.001° |
| β | 85.865 ± 0.001° |
| γ | 80.538 ± 0.001° |
| Cell volume | 818.524 ± 0.019 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 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 | 0.0374 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0885 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7126910.cif |
| 255964 | 2020-09-06 | cif/ Updating files of 7126896, 7126897, 7126898, 7126899, 7126900, 7126901, 7126902, 7126903, 7126904, 7126905, 7126906, 7126907, 7126908, 7126909, 7126910, 7126911, 7126912, 7126913, 7126914, 7126915 Original log message: Adding full bibliography for 7126896--7126915.cif. |
7126910.cif |
| 254291 | 2020-07-15 | cif/ Adding structures of 7126896, 7126897, 7126898, 7126899, 7126900, 7126901, 7126902, 7126903, 7126904, 7126905, 7126906, 7126907, 7126908, 7126909, 7126910, 7126911, 7126912, 7126913, 7126914, 7126915 via cif-deposit CGI script. |
7126910.cif |
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Users of the data should acknowledge the original authors of the
structural data.