Information card for entry 7108911

Structure parameters

• Formula: C10 H8 F3 N O2
• Calculated formula: C10 H8 F3 N O2
• SMILES: O=C(OC)c1cc(cnc1)/C=C/C(F)(F)F
• Title of publication: Visible-light-induced synthesis of a variety of trifluoromethylated alkenes from potassium vinyltrifluoroborates by photoredox catalysis
• Authors of publication: Yusuke Yasu; Takashi Koike; Munetaka Akita
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 20
• Pages of publication: 2037 - 2039
• a: 13.04 ± 0.002 Å
• b: 12.456 ± 0.002 Å
• c: 19.177 ± 0.004 Å
• α: 90°
• β: 104.452 ± 0.002°
• γ: 90°
• Cell volume: 3016.3 ± 0.9 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0982
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No