Information card for entry 7245546

Structure parameters

• Formula: C16 H17 Cl F3 N O4
• Calculated formula: C16 H17 Cl F3 N O4
• Title of publication: Photoredox-catalyzed intermolecular dearomative trifluoromethylcarboxylation of indoles and heteroanalogues with CO2 and fluorinated radical precursors
• Authors of publication: Yi, Yaping; Fan, Zhengning; Xi, Chanjuan
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 20
• Pages of publication: 7894 - 7899
• a: 9.1441 ± 0.0002 Å
• b: 10.1797 ± 0.0003 Å
• c: 10.2607 ± 0.0003 Å
• α: 114.406 ± 0.003°
• β: 94.673 ± 0.002°
• γ: 99.133 ± 0.002°
• Cell volume: 847.17 ± 0.05 ų
• Cell temperature: 170 ± 0.11 K
• Ambient diffraction temperature: 170 ± 0.11 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No