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Information card for entry 7216510
Preview
| Coordinates | 7216510.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H18 F3 N5 O4 |
|---|---|
| Calculated formula | C21 H18 F3 N5 O4 |
| SMILES | O=C1N(C(=O)N(c2nc[nH]c12)C)C.OC(=O)c1ccccc1Nc1cc(ccc1)C(F)(F)F |
| Title of publication | Cocrystallization with flufenamic acid: comparison of physicochemical properties of two pharmaceutical cocrystals |
| Authors of publication | Aitipamula, Srinivasulu; Wong, Annie B. H.; Chow, Pui Shan; Tan, Reginald B. H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 26 |
| Pages of publication | 5793 |
| a | 6.9931 ± 0.0014 Å |
| b | 10.127 ± 0.002 Å |
| c | 15.112 ± 0.003 Å |
| α | 95.46 ± 0.03° |
| β | 96.7 ± 0.03° |
| γ | 101.17 ± 0.03° |
| Cell volume | 1035.1 ± 0.4 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0705 |
| Residual factor for significantly intense reflections | 0.0628 |
| Weighted residual factors for significantly intense reflections | 0.2017 |
| Weighted residual factors for all reflections included in the refinement | 0.232 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.188 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216510.cif |
| 180496 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/65. |
7216510.cif |
| 119397 | 2014-07-07 | cif/ Updating files of 7216510, 7216511, 7216512 Original log message: Adding full bibliography for 7216510--7216512.cif. |
7216510.cif |
| 116418 | 2014-06-11 | cif/ Adding structures of 7216510, 7216511, 7216512 via cif-deposit CGI script. |
7216510.cif |
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Users of the data should acknowledge the original authors of the
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