Information card for entry 7244715

Structure parameters

• Formula: C17 H18 Br N O3 S
• Calculated formula: C17 H18 Br N O3 S
• SMILES: Brc1cc(S(=O)(=O)[C@@H]([C@@H](NC(=O)C)c2ccccc2)C)ccc1.Brc1cc(S(=O)(=O)[C@H]([C@H](NC(=O)C)c2ccccc2)C)ccc1
• Title of publication: Organophotoredox catalytic four-component radical-polar crossover cascade reactions for the stereoselective synthesis of β-amido sulfones
• Authors of publication: Guo, Sheng-Qiang; Yang, Hui-Qing; Jiang, Yu-Zhen; Wang, Ai-Lian; Xu, Guo-Qiang; Luo, Yong-Chun; Chen, Zhao-Xu; Zheng, Haixue; Xu, Peng-Fei
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 8
• Pages of publication: 3120 - 3124
• a: 11.1683 ± 0.0005 Å
• b: 9.4026 ± 0.0004 Å
• c: 16.7625 ± 0.0009 Å
• α: 90°
• β: 95.079 ± 0.005°
• γ: 90°
• Cell volume: 1753.34 ± 0.14 ų
• Cell temperature: 303.84 ± 0.1 K
• Ambient diffraction temperature: 303.84 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.097
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No