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Information card for entry 4510757
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| Coordinates | 4510757.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Febuxostat-PABA |
|---|---|
| Chemical name | 2-(3-cyano-4-isobutyloxy)-phenyl-4-methyl-5-thiazolecarboxylic acid : para-aminobenzoic acid (1:1) |
| Formula | C23 H23 N3 O5 S |
| Calculated formula | C22.987 H23 N3 O5 S |
| 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 | 8.4227 ± 0.0009 Å |
| b | 11.1544 ± 0.0012 Å |
| c | 12.9327 ± 0.0014 Å |
| α | 79.689 ± 0.002° |
| β | 81.524 ± 0.002° |
| γ | 68.22 ± 0.002° |
| Cell volume | 1105.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0432 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179654 (current) | 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. |
4510757.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4510757.cif |
| 113149 | 2014-05-08 | cif/ Adding structures of 4510757 via cif-deposit CGI script. |
4510757.cif |
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Users of the data should acknowledge the original authors of the
structural data.