Information card for entry 4510755

Structure parameters

• Common name: Febuxostat
• Chemical name: 2-(3-cyano-4-isobutyloxy)-phenyl-4-methyl-5-thiazolecarboxylic acid
• Formula: C16 H16 N2 O3 S
• Calculated formula: C16 H16 N2 O3 S
• SMILES: s1c(c2cc(c(OCC(C)C)cc2)C#N)nc(c1C(=O)O)C
• 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: 4.6756 ± 0.0004 Å
• b: 17.6317 ± 0.0015 Å
• c: 19.4992 ± 0.0015 Å
• α: 90°
• β: 94.523 ± 0.008°
• γ: 90°
• Cell volume: 1602.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No