Information card for entry 7243893

Structure parameters

• Formula: C22 H19 Cl F N4 O2 S
• Calculated formula: C22 H18 Cl F N4 O2 S
• SMILES: Clc1cc(S(=O)(=O)CC(/N=C(n2nnc3c2cccc3)\C)c2ccccc2)ccc1F
• Title of publication: Divergent Ritter-type amination via photoredox catalytic four-component radical-polar crossover reactions
• Authors of publication: Guo, Sheng-Qiang; Yang, Hui-Qing; Wang, Ai-Lian; Jiang, Yu-Zhen; Xu, Guo-Qiang; Luo, Yong-Chun; Chen, Zhao-Xu; Xu, Peng-Fei
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 23
• Pages of publication: 9571 - 9576
• a: 7.17026 ± 0.00019 Å
• b: 21.7971 ± 0.0005 Å
• c: 13.6848 ± 0.0004 Å
• α: 90°
• β: 98.637 ± 0.003°
• γ: 90°
• Cell volume: 2114.55 ± 0.1 ų
• Cell temperature: 293.1 ± 0.2 K
• Ambient diffraction temperature: 293.1 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No