Information card for entry 4134154

Structure parameters

• Formula: C29 H20 F3 N
• Calculated formula: C29 H20 F3 N
• SMILES: FC(F)(F)CC1(c2n(c3c1cccc3)c1c(c2c2ccccc2)cccc1)c1ccccc1
• Title of publication: Ynamide Smiles Rearrangement Triggered by Visible-Light-Mediated Regioselective Ketyl-Ynamide Coupling: Rapid Access to Functionalized Indoles and Isoquinolines.
• Authors of publication: Wang, Ze-Shu; Chen, Yang-Bo; Zhang, Hao-Wen; Sun, Zhou; Zhu, Chunyin; Ye, Long-Wu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 13.359 ± 0.0002 Å
• b: 9.3701 ± 0.0002 Å
• c: 17.1113 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2141.91 ± 0.07 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No