Information card for entry 7134116

Structure parameters

• Formula: C22 H21 F3 N2 O3
• Calculated formula: C22 H21 F3 N2 O3
• Title of publication: Electrochemistry-enabled Ir-catalyzed C-H/N-N bond activation facilitates [3+2] annulation of phenidones with propiolates.
• Authors of publication: Zhao, LuLu; Yang, Jianjing; Yan, Kelu; Cheng, Xingda; Xiao, Ziyang; Wen, Jiangwei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 10
• Pages of publication: 2079 - 2082
• a: 12.159 ± 0.002 Å
• b: 15.314 ± 0.003 Å
• c: 22.569 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4202.4 ± 1.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No