Information card for entry 2240563

Structure parameters

• Common name: febuxostat
• Chemical name: 2-(3-Cyano-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid‒acetic acid (1/1)
• Formula: C18 H20 N2 O5 S
• Calculated formula: C18 H20 N2 O5 S
• SMILES: s1c(c(nc1c1ccc(OCC(C)C)c(c1)C#N)C)C(=O)O.OC(=O)C
• Title of publication: Crystal structure of febuxostat‒acetic acid (1/1)
• Authors of publication: Wu, Min; Hu, Xiu-Rong; Gu, Jian-Ming; Tang, Gu-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: o295 - o296
• a: 7.684 ± 0.002 Å
• b: 10.58 ± 0.003 Å
• c: 12.059 ± 0.003 Å
• α: 84.897 ± 0.005°
• β: 84.674 ± 0.004°
• γ: 71.081 ± 0.005°
• Cell volume: 921.6 ± 0.4 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 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: 0.0512
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes