Information card for entry 7158934

Structure parameters

• Formula: C18 H12 F3 N O3 S
• Calculated formula: C18 H12 F3 N O3 S
• SMILES: s1c(c(nc1C(F)(F)F)C(=O)OCC)C(=O)c1cc2c(cc1)cccc2
• Title of publication: Synthesis of 2-trifluoromethyl thiazoles via [3 + 2] cycloaddition of pyridinium 1,4-zwitterionic thiolates with CF3CN
• Authors of publication: Yao, Yunfei; Lin, Bo; Wu, Minze; Zhang, Yafang; Huang, Yangjie; Han, Xiaoyan; Weng, Zhiqiang
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 4.8566 ± 0.0002 Å
• b: 35.3036 ± 0.0013 Å
• c: 10.3267 ± 0.0004 Å
• α: 90°
• β: 96.951 ± 0.004°
• γ: 90°
• Cell volume: 1757.56 ± 0.12 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: 0.0894
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.2008
• Weighted residual factors for all reflections included in the refinement: 0.2214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No