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Information card for entry 4510758
Preview
| Coordinates | 4510758.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Febuxostat-Acetamide |
|---|---|
| Chemical name | 2-(3-cyano-4-isobutyloxy)-phenyl-4-methyl-5-thiazolecarboxylic acid : acetaamide (1:1) |
| Formula | C18 H21 N3 O4 S |
| Calculated formula | C18 H21 N3 O4 S |
| SMILES | s1c(nc(c1C(=O)O)C)c1ccc(OCC(C)C)c(c1)C#N.O=C(N)C |
| 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 | 10.8516 ± 0.0004 Å |
| b | 23.667 ± 0.0009 Å |
| c | 7.4362 ± 0.0004 Å |
| α | 90° |
| β | 95.29 ± 0.004° |
| γ | 90° |
| Cell volume | 1901.67 ± 0.14 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0488 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0974 |
| Weighted residual factors for all reflections included in the refinement | 0.1025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
4510758.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. |
4510758.cif |
| 113150 | 2014-05-08 | cif/ Adding structures of 4510758 via cif-deposit CGI script. |
4510758.cif |
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Users of the data should acknowledge the original authors of the
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