Information card for entry 4036445

Structure parameters

• Formula: C24 H18 F3 N O
• Calculated formula: C24 H18 F3 N O
• SMILES: FC(F)(F)Cc1nc(c(c2cc(OC)ccc12)c1ccccc1)c1ccccc1
• Title of publication: Multicomponent Cascade Synthesis of Trifluoroethyl Isoquinolines from Alkynes and Vinyl Azides.
• Authors of publication: Liu, Kai; Chen, Shuang; Li, Xing Guang; Liu, Pei Nian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 1
• Pages of publication: 265 - 270
• a: 12.1351 ± 0.0013 Å
• b: 10.8659 ± 0.0012 Å
• c: 28.897 ± 0.003 Å
• α: 90°
• β: 90.356 ± 0.002°
• γ: 90°
• Cell volume: 3810.2 ± 0.7 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0761
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No