Information card for entry 2219742

Structure parameters

• Chemical name: Ethyl 2-phenyl-5-trifluoromethyl-1,3-thiazole-4-carboxylate
• Formula: C13 H10 F3 N O2 S
• Calculated formula: C13 H10 F3 N O2 S
• SMILES: s1c(c2ccccc2)nc(c1C(F)(F)F)C(=O)OCC
• Title of publication: Ethyl 2-phenyl-5-trifluoromethyl-1,3-thiazole-4-carboxylate
• Authors of publication: Jiang, Hai-Zhen; Wan, Wen; Shao, Min; Hao, Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o2004
• a: 8.93 ± 0.003 Å
• b: 21.232 ± 0.006 Å
• c: 7.574 ± 0.002 Å
• α: 90°
• β: 110.861 ± 0.004°
• γ: 90°
• Cell volume: 1341.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1022
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes