Information card for entry 7155906

Structure parameters

• Formula: C13 H12 F3 N O2
• Calculated formula: C13 H12 F3 N O2
• SMILES: Fc1ccc2C(=O)N(C(=O)C(c2c1)(C)CC(F)F)C
• Title of publication: Visible-light induced di- and trifluoromethylation of N-methacryloyl benzamides with fluorinated sulfones for the synthesis of CF2H/CF3-containing isoquinolinediones
• Authors of publication: zou, guanglong; wang, xuelin
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 8.3643 ± 0.0006 Å
• b: 11.0918 ± 0.0009 Å
• c: 14.0147 ± 0.0011 Å
• α: 90°
• β: 107.36°
• γ: 90°
• Cell volume: 1240.99 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1219
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.2413
• Weighted residual factors for all reflections included in the refinement: 0.2635
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No