Information card for entry 1543742

Structure parameters

• Formula: C12 H16 N2 O4 S
• Calculated formula: C12 H16 N2 O4 S
• SMILES: c1ccccc1CN1S(=O)(=O)N[C@@H](C1)C(=O)OCC
• 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: 5.7221 ± 0.0001 Å
• b: 9.3754 ± 0.0002 Å
• c: 24.6691 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1323.42 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No