Information card for entry 1566541

Structure parameters

• Formula: C22 H15 F3 N3 O
• Calculated formula: C22 H15 F3 N3 O
• Title of publication: Controllable access to trifluoromethyl-containing indoles and indolines: Palladium-catalyzed regioselective functionalization of unactivated alkenes with trifluoroacetimidoyl chlorides
• Authors of publication: Yang, Hefei; Wang, Le-Cheng; Zhang, Yu; Zheng, Dongling; Chen, Zhengkai; Wu, Xiao-Feng
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 15.6657 ± 0.0019 Å
• b: 33.014 ± 0.004 Å
• c: 7.2436 ± 0.0009 Å
• α: 90°
• β: 98.651 ± 0.002°
• γ: 90°
• Cell volume: 3703.7 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1678
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.2188
• Weighted residual factors for all reflections included in the refinement: 0.2743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No