Information card for entry 4026810

Structure parameters

• Formula: C12 H8 F3 N O3
• Calculated formula: C12 H8 F3 N O3
• SMILES: FC(F)(F)c1oc(c(n1)c1ccccc1)C(=O)OC
• Title of publication: Synthesis of 2-(Trifluoromethyl)oxazoles from β-Monosubstituted Enamines via PhI(OCOCF3)2-Mediated Trifluoroacetoxylation and Cyclization
• Authors of publication: Feifei Zhao; Xin Liu; Rui Qi; Daisy Zhang-Negrerie; Jianhui Huang; Yunfei Du; Kang Zhao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 10338 - 10344
• a: 10.925 ± 0.002 Å
• b: 8.6147 ± 0.0017 Å
• c: 15.619 ± 0.005 Å
• α: 90°
• β: 126.37 ± 0.02°
• γ: 90°
• Cell volume: 1183.6 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.1304
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1941
• Weighted residual factors for all reflections included in the refinement: 0.2353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No