Information card for entry 1545927

Structure parameters

• Formula: C18 H14 F3 N
• Calculated formula: C18 H14 F3 N
• SMILES: FC(F)(F)/C(=C(c1ccccc1)/c1ccc(cc1)C)CC#N
• Title of publication: Copper-Catalyzed Cascade Transformation of Homopropargyl Azides into Trifluoromethylated Nitriles via C-C Cleavage.
• Authors of publication: Chen, Shuang; Li, Deng-Yuan; Jiang, Liang-Liang; Liu, Kai; Liu, Pei-Nian
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 8
• Pages of publication: 2014 - 2017
• a: 5.9879 ± 0.0008 Å
• b: 12.983 ± 0.0017 Å
• c: 18.904 ± 0.003 Å
• α: 90°
• β: 90.542 ± 0.002°
• γ: 90°
• Cell volume: 1469.5 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• 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: 0.0466
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No