Information card for entry 4030201

Structure parameters

• Formula: C17 H11 Cl N2
• Calculated formula: C17 H11 Cl N2
• SMILES: c1(ccc(cc1)c1cccc2c1nc1ccccn21)Cl
• Title of publication: Substituent electronic effects govern direct intramolecular C-N cyclization of N-(Biphenyl)pyridin-2-amines induced by hypervalent iodine(III) reagents.
• Authors of publication: Chu, Jean-Ho; Hsu, Wen-Ting; Wu, Yi-Hua; Chiang, Meng-Fan; Hsu, Nan-Hai; Huang, Hao-Ping; Wu, Ming-Jung
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 23
• Pages of publication: 11395 - 11408
• a: 3.8405 ± 0.0002 Å
• b: 16.0573 ± 0.0009 Å
• c: 25.5787 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1577.39 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No