Information card for entry 7159824

Structure parameters

• Formula: C27 H23 F3 N2 O6 S
• Calculated formula: C27 H23 F3 N2 O6 S
• SMILES: FC(F)(F)COS(=O)(=O)N(C(=O)OC(C)C)c1n(c2c(c1c1ccccc1)cccc2)C(=O)c1ccccc1
• Title of publication: Electro-oxidative intermolecular C_SP²-H amination of heteroarenes <i>via</i> proton-coupled electron transfer.
• Authors of publication: Liu, Shuai; Liu, Xin; Zhang, Tian-Shu; Bao, Xiaoyu; Sheng, Xiaoyu; Qi, Zhenjie; Jiang, Dongfang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 13
• Pages of publication: 2549 - 2553
• a: 15.06 ± 0.0014 Å
• b: 17.7122 ± 0.0016 Å
• c: 9.6717 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2579.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No