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Information card for entry 2240563
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| Coordinates | 2240563.cif |
|---|---|
| Structure factors | 2240563.hkl |
| Original IUCr paper | HTML |
| Common name | febuxostat |
|---|---|
| Chemical name | 2-(3-Cyano-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid‒acetic acid (1/1) |
| Formula | C18 H20 N2 O5 S |
| Calculated formula | C18 H20 N2 O5 S |
| SMILES | s1c(c(nc1c1ccc(OCC(C)C)c(c1)C#N)C)C(=O)O.OC(=O)C |
| Title of publication | Crystal structure of febuxostat‒acetic acid (1/1) |
| Authors of publication | Wu, Min; Hu, Xiu-Rong; Gu, Jian-Ming; Tang, Gu-Ping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | o295 - o296 |
| a | 7.684 ± 0.002 Å |
| b | 10.58 ± 0.003 Å |
| c | 12.059 ± 0.003 Å |
| α | 84.897 ± 0.005° |
| β | 84.674 ± 0.004° |
| γ | 71.081 ± 0.005° |
| Cell volume | 921.6 ± 0.4 Å3 |
| Cell temperature | 296 ± 1 K |
| Ambient diffraction temperature | 296 ± 1 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 | 0.0512 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.1027 |
| Weighted residual factors for all reflections included in the refinement | 0.1229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240563.cif 2240563.hkl |
| 181325 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05. |
2240563.cif 2240563.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240563.cif 2240563.hkl |
| 135217 | 2015-04-10 | cif/ hkl/ Adding structures of 2240563 via cif-deposit CGI script. |
2240563.cif 2240563.hkl |
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Users of the data should acknowledge the original authors of the
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