Information card for entry 4031968

Structure parameters

• Formula: C14 H9 Br N2
• Calculated formula: C14 H9 Br N2
• SMILES: Brc1ccc(c2ncc3ccccc3n2)cc1
• Title of publication: Copper-Catalyzed Multicomponent Domino Reaction of 2-Bromoaldehydes, Benzylamines, and Sodium Azide for the Assembly of Quinazoline Derivatives.
• Authors of publication: Xu, Cheng; Jia, Feng-Cheng; Zhou, Zhi-Wen; Zheng, Si-Jie; Li, Han; Wu, An-Xin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 7
• Pages of publication: 3000 - 3006
• a: 6.0845 ± 0.0018 Å
• b: 7.566 ± 0.002 Å
• c: 25.221 ± 0.007 Å
• α: 88.323 ± 0.005°
• β: 89.896 ± 0.005°
• γ: 86.032 ± 0.005°
• Cell volume: 1157.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No