Information card for entry 2243387

Structure parameters

• 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 ų
• 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