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Information card for entry 4510756
Preview
| Coordinates | 4510756.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Febuxostat-Nicotinamide |
|---|---|
| Chemical name | 2-(3-cyano-4-isobutyloxy)-phenyl-4-methyl-5-thiazolecarboxylic acid-pyridine-3-carboxamide : Nicotinamide (1:1) |
| Formula | C22 H22 N4 O4 S |
| Calculated formula | C22 H22 N4 O4 S |
| SMILES | s1c(nc(C)c1C(=O)O)c1ccc(OCC(C)C)c(C#N)c1.O=C(N)c1cnccc1 |
| Title of publication | Soluble Cocrystals of the Xanthine Oxidase Inhibitor Febuxostat |
| Authors of publication | Maddileti, D.; Jayabun, S. K.; Nangia, Ashwini |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 7 |
| Pages of publication | 3188 |
| a | 6.9957 ± 0.0005 Å |
| b | 11.6356 ± 0.0011 Å |
| c | 13.7925 ± 0.0011 Å |
| α | 102.644 ± 0.007° |
| β | 91.221 ± 0.006° |
| γ | 90.41 ± 0.007° |
| Cell volume | 1095.14 ± 0.16 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0741 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1213 |
| Weighted residual factors for all reflections included in the refinement | 0.1359 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510756.cif |
| 179654 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/07. |
4510756.cif |
| 113148 | 2014-05-08 | cif/ Adding structures of 4510756 via cif-deposit CGI script. |
4510756.cif |
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Users of the data should acknowledge the original authors of the
structural data.