Information card for entry 1546519

Structure parameters

• Formula: C17 H11 F3 O3
• Calculated formula: C17 H11 F3 O3
• SMILES: O=C(c1ccc(O)cc1)c1c2c(oc1CC(F)(F)F)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: 10.159 ± 0.004 Å
• b: 9.48 ± 0.004 Å
• c: 29.456 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2836.8 ± 1.9 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1075
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No