Information card for entry 7232793

Structure parameters

• Formula: C12 H11 Br F3 N O2
• Calculated formula: C12 H11 Br F3 N O2
• Title of publication: Visible-light-induced radical cyclization of N-allylbenzamides with CF3SO2Na to trifluoromethylated dihydroisoquinolinones in water at room temperature
• Authors of publication: Zou, Long; Li, Pinhua; Wang, Bin; Wang, Lei
• Journal of publication: Green Chemistry
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 12
• Pages of publication: 3362
• a: 21.525 ± 0.001 Å
• b: 9.597 ± 0.0005 Å
• c: 14.745 ± 0.0006 Å
• α: 90°
• β: 121.67 ± 0.03°
• γ: 90°
• Cell volume: 2592.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1948
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No