Information card for entry 1515528

Structure parameters

• Formula: C8 H14 N2 O2 S
• Calculated formula: C8 H14 N2 O2 S
• SMILES: S1(=O)(=O)N2CCC[C@H]2C[C@H](N1)C=C
• Title of publication: Chemoselective intramolecular allylic C‒H amination versus CC aziridination through Co(ii)-based metalloradical catalysis
• Authors of publication: Lu, Hongjian; Jiang, Huiling; Hu, Yang; Wojtas, Lukasz; Zhang, X. Peter
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 12
• Pages of publication: 2361
• a: 5.2071 ± 0.0001 Å
• b: 12.8881 ± 0.0003 Å
• c: 14.6972 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 986.32 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0344
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No