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Information card for entry 2229956
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| Coordinates | 2229956.cif |
|---|---|
| Structure factors | 2229956.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | febuxostat methanol monosolvate |
|---|---|
| Chemical name | [2-(3-cyano-4-isobutyloxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid methanol monosolvate |
| Formula | C17 H20 N2 O4 S |
| Calculated formula | C17 H20 N2 O4 S |
| SMILES | OC.s1c(nc(c1C(=O)O)C)c1ccc(OCC(C)C)c(c1)C#N |
| Title of publication | Febuxostat methanol solvate |
| Authors of publication | Jiang, Qi-Ying; Qian, Jing-Jing; Gu, Jian-Ming; Tang, Gu-Ping; Hu, Xiu-Rong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1232 |
| a | 4.7089 ± 0.0003 Å |
| b | 17.9073 ± 0.0013 Å |
| c | 10.7965 ± 0.0008 Å |
| α | 90° |
| β | 98.047 ± 0.002° |
| γ | 90° |
| Cell volume | 901.44 ± 0.11 Å3 |
| Cell temperature | 296 ± 1 K |
| Ambient diffraction temperature | 296 ± 1 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 | 0.065 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.0711 |
| Weighted residual factors for all reflections included in the refinement | 0.0782 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229956.cif 2229956.hkl |
| 181220 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/99. |
2229956.cif 2229956.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229956.cif 2229956.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229956.cif 2229956.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229956.cif 2229956.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229956.cif 2229956.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2229956.cif 2229956.hkl |
| 20012 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2229956 via cif-deposit CGI script. |
2229956.cif |
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Users of the data should acknowledge the original authors of the
structural data.