Information card for entry 4134157

Structure parameters

• Formula: C27 H19 N
• Calculated formula: C27 H19 N
• SMILES: n12c3ccccc3C(c3ccccc3)c1c(c1ccccc1)c1ccccc21
• 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: 17.1558 ± 0.0004 Å
• b: 5.6825 ± 0.00013 Å
• c: 18.9738 ± 0.0004 Å
• α: 90°
• β: 101.778 ± 0.002°
• γ: 90°
• Cell volume: 1810.77 ± 0.07 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0558
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No