Information card for entry 1515526

Structure parameters

• Formula: C17 H18 N2 O2 S
• Calculated formula: C17 H18 N2 O2 S
• SMILES: S1(=O)(=O)N(Cc2ccccc2)C/C(=C/c2ccccc2)CN1
• 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: 34.0823 ± 0.0007 Å
• b: 5.4014 ± 0.0001 Å
• c: 16.6312 ± 0.0003 Å
• α: 90°
• β: 102.68 ± 0.001°
• γ: 90°
• Cell volume: 2987 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No