Information card for entry 4037389

Structure parameters

• Formula: C17 H11 Br N2
• Calculated formula: C17 H11 Br N2
• SMILES: Brc1nc(n2c1ccc1ccccc21)c1ccccc1
• Title of publication: Aerobic Copper-Catalyzed Halocyclization of Methyl N-Heteroaromatics with Aliphatic Amines: Access to Functionalized Imidazo-Fused N-Heterocycles.
• Authors of publication: Tan, Zhenda; Zhao, He; Zhou, Changjian; Jiang, Huanfeng; Zhang, Min
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 20
• Pages of publication: 9939 - 9946
• a: 18.523 ± 0.005 Å
• b: 14.642 ± 0.004 Å
• c: 5.1195 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1388.5 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 0.825
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No