Information card for entry 2229956

Structure parameters

• 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 ų
• 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