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Information card for entry 2243387
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| Coordinates | 2243387.cif |
|---|---|
| Structure factors | 2243387.hkl |
| Original IUCr paper | HTML |
| Common name | febuxostat ethanol monosolvate |
|---|---|
| Chemical name | 2-[3-Cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid ethanol monosolvate |
| Formula | C18 H22 N2 O4 S |
| Calculated formula | C18 H22 N2 O4 S |
| SMILES | s1c(nc(c1C(=O)O)C)c1cc(c(cc1)OCC(C)C)C#N.OCC |
| Title of publication | Febuxostat ethanol monosolvate |
| Authors of publication | Gelbrich, Thomas; Kahlenberg, Volker; Adamer, Verena; Nerdinger, Sven; Griesser, Ulrich J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 6 |
| Pages of publication | 816 - 819 |
| a | 4.7274 ± 0.0002 Å |
| b | 17.782 ± 0.0005 Å |
| c | 10.734 ± 0.0004 Å |
| α | 90° |
| β | 98.994 ± 0.004° |
| γ | 90° |
| Cell volume | 891.23 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0325 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0743 |
| Weighted residual factors for all reflections included in the refinement | 0.0768 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252015 (current) | 2020-05-13 | cif/ hkl/ Adding structures of 2243387 via cif-deposit CGI script. |
2243387.cif 2243387.hkl |
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Users of the data should acknowledge the original authors of the
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