Information card for entry 4518502

Structure parameters

• Formula: C22 H22 F3 N3 O3 S
• Calculated formula: C22 H22 F3 N3 O3 S
• Title of publication: Ni-Catalyzed Intermolecular C(sp3)‒H Amidation Tuned by Bidentate Directing Groups
• Authors of publication: Kim, Yeong Bum; Won, Joonghee; Lee, Jeonghyo; Kim, Junho; Zhou, Bingwei; Park, Jung-Woo; Baik, Mu-Hyun; Chang, Sukbok
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 3067 - 3072
• a: 10.2063 ± 0.0007 Å
• b: 10.6518 ± 0.0008 Å
• c: 20.6939 ± 0.0017 Å
• α: 90°
• β: 102.966 ± 0.007°
• γ: 90°
• Cell volume: 2192.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1296
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No