Information card for entry 7155907

Structure parameters

• Formula: C14 H15 F2 N O3
• Calculated formula: C14 H15 F2 N O3
• SMILES: C1(=O)c2c(C(C(=O)N1C)(C)CC(F)F)cc(cc2)OC
• 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: 7.9457 ± 0.0007 Å
• b: 19.7796 ± 0.0015 Å
• c: 8.9411 ± 0.0008 Å
• α: 90°
• β: 107.13 ± 0.009°
• γ: 90°
• Cell volume: 1342.9 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No