Information card for entry 4510758

Structure parameters

• Common name: Febuxostat-Acetamide
• Chemical name: 2-(3-cyano-4-isobutyloxy)-phenyl-4-methyl-5-thiazolecarboxylic acid : acetaamide (1:1)
• Formula: C18 H21 N3 O4 S
• Calculated formula: C18 H21 N3 O4 S
• SMILES: s1c(nc(c1C(=O)O)C)c1ccc(OCC(C)C)c(c1)C#N.O=C(N)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: 10.8516 ± 0.0004 Å
• b: 23.667 ± 0.0009 Å
• c: 7.4362 ± 0.0004 Å
• α: 90°
• β: 95.29 ± 0.004°
• γ: 90°
• Cell volume: 1901.67 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0488
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No