Information card for entry 1546518

Structure parameters

• Formula: C18 H14 F3 N O2
• Calculated formula: C18 H14 F3 N O2
• SMILES: FC(F)(F)Cc1[nH]c2c(c1C(=O)c1ccc(OC)cc1)cccc2
• Title of publication: Visible-Light-Induced Oxidant and Metal-Free Dehydrogenative Cascade Trifluoromethylation and Oxidation of 1,6-Enynes with Water
• Authors of publication: jana, sadhan; Verma, Ajay; Kadu, Rahul Vilasrao; KUMAR, SANGIT
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 8.8605 ± 0.0008 Å
• b: 12.7157 ± 0.0014 Å
• c: 13.9809 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1575.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No