Information card for entry 7234745

Structure parameters

• Formula: C23 H17 F3 O3
• Calculated formula: C23 H17 F3 O3
• 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: 17.2218 ± 0.0006 Å
• b: 13.242 ± 0.0004 Å
• c: 17.2998 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3945.2 ± 0.2 ų
• Cell temperature: 293.8 ± 0.2 K
• Ambient diffraction temperature: 293.8 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No