Information card for entry 4134152

Structure parameters

• Formula: C29 H21 N
• Calculated formula: C29 H21 N
• SMILES: [nH]1c2ccccc2c2c1c(c(c1c2cccc1)Cc1ccccc1)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: 9.9018 ± 0.0003 Å
• b: 9.3208 ± 0.0003 Å
• c: 10.9888 ± 0.0004 Å
• α: 90°
• β: 98.357 ± 0.003°
• γ: 90°
• Cell volume: 1003.42 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1748
• Weighted residual factors for all reflections included in the refinement: 0.1867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.271
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No