Information card for entry 1574374

Structure parameters

• Formula: C17 H20 N2 O4 S
• Calculated formula: C17 H20 N2 O4 S
• SMILES: [S@@](=O)(=NC(=O)OC)(NCc1ccc(OC)cc1)c1ccc(cc1)C
• Title of publication: Pyridine-N-oxide catalyzed asymmetric N-acylative desymmetrization of sulfonimidamides
• Authors of publication: Guo, Cui-Mei; Zhang, Fang-Yuan; Tian, Yin; Xie, Ming-Sheng; Guo, Hai-Ming
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 20
• Pages of publication: 8812 - 8819
• a: 4.9904 ± 0.0001 Å
• b: 10.6896 ± 0.0002 Å
• c: 16.6446 ± 0.0003 Å
• α: 90°
• β: 94.504 ± 0.002°
• γ: 90°
• Cell volume: 885.17 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No