Information card for entry 4134153

Structure parameters

• Formula: C28 H20 Br N
• Calculated formula: C28 H20 Br N
• SMILES: Brc1ccc(cc1)C(c1ccccc1)c1ncc2c(c1c1ccccc1)cccc2
• 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: 7.3665 ± 0.0003 Å
• b: 11.7506 ± 0.0005 Å
• c: 24.4058 ± 0.0009 Å
• α: 90°
• β: 93.813 ± 0.004°
• γ: 90°
• Cell volume: 2107.91 ± 0.15 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0593
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No