Information card for entry 4134156

Structure parameters

• Formula: C28 H23 N
• Calculated formula: C28 H23 N
• SMILES: [nH]1c(c(c2c1cccc2)c1ccccc1)C(c1ccc(cc1)C)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: 9.248 ± 0.002 Å
• b: 10.033 ± 0.002 Å
• c: 21.131 ± 0.005 Å
• α: 90°
• β: 92.615 ± 0.005°
• γ: 90°
• Cell volume: 1958.6 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.1354
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.1809
• Weighted residual factors for all reflections included in the refinement: 0.2072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No