Information card for entry 7243896

Structure parameters

• Formula: C23 H22 N4 O2 S
• Calculated formula: C23 H22 N4 O2 S
• SMILES: S(=O)(=O)(c1ccccc1)[C@@H]([C@@H](/N=C(n1c2ccccc2nn1)\C)c1ccccc1)C.S(=O)(=O)(c1ccccc1)[C@H]([C@H](/N=C(n1c2ccccc2nn1)\C)c1ccccc1)C
• 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: 8.65981 ± 0.00014 Å
• b: 17.7339 ± 0.0002 Å
• c: 27.7046 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4254.66 ± 0.1 ų
• Cell temperature: 293.41 ± 0.1 K
• Ambient diffraction temperature: 293.41 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No