Information card for entry 7158933

Structure parameters

• Chemical name: P-1
• Formula: C8 H6 F3 N O4 S
• Calculated formula: C8 H6 F3 N O4 S
• SMILES: s1c(nc(C(=O)OC)c1C(=O)OC)C(F)(F)F
• 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: 7.7049 ± 0.0007 Å
• b: 8.0698 ± 0.0006 Å
• c: 9.0862 ± 0.0008 Å
• α: 74.601 ± 0.003°
• β: 77.073 ± 0.003°
• γ: 82.099 ± 0.003°
• Cell volume: 529.03 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No