Information card for entry 1546516

Structure parameters

• Formula: C11 H12 F3 N O
• Calculated formula: C11 H12 F3 N O
• SMILES: C(C[C@H](c1ccc(cc1)F)NC(=O)C)(F)F
• Title of publication: Metal-free di- and tri-fluoromethylation of alkenes realized by visible-light-induced perylene photoredox catalysis
• Authors of publication: Noto, Naoki; Koike, Takashi; Akita, Munetaka
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 5.0215 ± 0.0005 Å
• b: 8.6681 ± 0.0009 Å
• c: 12.6928 ± 0.0013 Å
• α: 80.344 ± 0.001°
• β: 83.072 ± 0.001°
• γ: 88.4 ± 0.001°
• Cell volume: 540.66 ± 0.1 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0211
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No