Information card for entry 1554739

Structure parameters

• Formula: C23 H19 Br N2 O3 S
• Calculated formula: C23 H19 Br N2 O3 S
• SMILES: Brc1ccc(S(=O)(=O)NC(c2c3ccccc3n(c2)C)C(=O)c2ccccc2)cc1
• Title of publication: Synthesis of α-aminoketones from N-sulfonyl-1,2,3-triazoles via N-sulfinyl imines generated by intramolecular oxygen transfer
• Authors of publication: Xu, Ze-Feng; Shan, Lihong; Zhang, Wan; Cen, Mengjie; Li, Chuan-Ying
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 1391
• a: 12.1948 ± 0.0012 Å
• b: 18.8246 ± 0.001 Å
• c: 10.1822 ± 0.0008 Å
• α: 90°
• β: 105.486 ± 0.009°
• γ: 90°
• Cell volume: 2252.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No