Information card for entry 7157570

Structure parameters

• Common name: febuxostat ethanol solvate
• Chemical name: 2-(3-cyano-4-isobutyloxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid ethanol solvate
• 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: Visible-light-mediated borylation of aryl and alkyl halides with a palladium complex.
• Authors of publication: Zhao, Jia-Hui; Zhou, Zhao-Zhao; Zhang, Yue; Su, Xuan; Chen, Xi-Meng; Liang, Yong-Min
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 23
• Pages of publication: 4390 - 4394
• 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: No