Information card for entry 1543745

Structure parameters

• Formula: C22 H22 N2 O2 S
• Calculated formula: C22 H22 N2 O2 S
• SMILES: S1(=O)(=O)N([C@H]([C@@H](N1)c1ccccc1)Cc1ccccc1)Cc1ccccc1.S1(=O)(=O)N([C@@H]([C@H](N1)c1ccccc1)Cc1ccccc1)Cc1ccccc1
• Title of publication: Intramolecular 1,5-C(sp3)-H Radical Amination via Co(II)-Based Metalloradical Catalysis for Five-Membered Cyclic Sulfamides
• Authors of publication: Lu, Hongjian; lang, kai; Jiang, Huiling; Wojtas, Lukasz; Zhang, Peter
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• a: 10.1061 ± 0.0003 Å
• b: 18.1581 ± 0.0005 Å
• c: 20.5423 ± 0.0006 Å
• α: 90°
• β: 90.228 ± 0.001°
• γ: 90°
• Cell volume: 3769.64 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0424
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No