Information card for entry 7234747

Structure parameters

• Formula: C22 H15 Br N O2
• Calculated formula: C22 H15 Br N O2
• Title of publication: Amine-catalyzed and functional group-controlled chemo- and regioselective synthesis of multi-functionalized CF3-benzene via a metal-free process
• Authors of publication: Peng, Fu; Zhao, Qian; Huang, Wei; Liu, Shuai-Jiang; Zhong, Ya-Jun; Mao, Qing; Zhang, Nan; He, Gu; Han, Bo
• Journal of publication: Green Chemistry
• Year of publication: 2019
• a: 15.884 ± 0.0006 Å
• b: 7.23 ± 0.0002 Å
• c: 32.8613 ± 0.0011 Å
• α: 90°
• β: 90.675 ± 0.003°
• γ: 90°
• Cell volume: 3773.6 ± 0.2 ų
• Cell temperature: 292.4 ± 0.5 K
• Ambient diffraction temperature: 292.4 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No