Information card for entry 4517857

Structure parameters

• Formula: C26 H20 F N3 O2 S
• Calculated formula: C26 H20 F N3 O2 S
• Title of publication: Direct Carbon‒Carbon σ Bond Amination of Unstrained Arylalkylketones
• Authors of publication: Hu, Xinwei; Shao, Youxiang; Xie, Haisheng; Chen, Xin; Chen, Fengjuan; Ke, Zhuofeng; Jiang, Huanfeng; Zeng, Wei
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 8402 - 8408
• a: 19.9143 ± 0.001 Å
• b: 10.6749 ± 0.0006 Å
• c: 20.1936 ± 0.0009 Å
• α: 90°
• β: 92.357 ± 0.004°
• γ: 90°
• Cell volume: 4289.2 ± 0.4 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No