Information card for entry 2223398

Structure parameters

• Chemical name: 2-Methyl-4-trifluoromethyl-1,3-thiazole-5-carboxylic acid
• Formula: C6 H4 F3 N O2 S
• Calculated formula: C6 H4 F3 N O2 S
• SMILES: s1c(nc(c1C(=O)O)C(F)(F)F)C
• Title of publication: 2-Methyl-4-trifluoromethyl-1,3-thiazole-5-carboxylic acid
• Authors of publication: Quan, Gui-xiang; Luo, Ai-lan; Cheng, Wei-hua; Xu, Jia-ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2500
• a: 4.961 ± 0.001 Å
• b: 15.682 ± 0.003 Å
• c: 10.632 ± 0.002 Å
• α: 90°
• β: 90.35 ± 0.03°
• γ: 90°
• Cell volume: 827.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0594
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes