Information card for entry 7243895

Structure parameters

• Formula: C25 H25 N O4 S
• Calculated formula: C25 H25 N O4 S
• SMILES: S(=O)(=O)([C@@H]([C@@H](N(C(=O)c1ccccc1)C(=O)C)c1ccccc1)C)c1ccc(cc1)C.S(=O)(=O)([C@H]([C@H](N(C(=O)c1ccccc1)C(=O)C)c1ccccc1)C)c1ccc(cc1)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: 19.8661 ± 0.0003 Å
• b: 9.09317 ± 0.00015 Å
• c: 25.7813 ± 0.0004 Å
• α: 90°
• β: 109.671 ± 0.0018°
• γ: 90°
• Cell volume: 4385.48 ± 0.13 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No