Information card for entry 1515529

Structure parameters

• Formula: C16 H22 N2 O2 S
• Calculated formula: C16 H22 N2 O2 S
• SMILES: S1(=O)(=O)N[C@H](C=C)[C@@H]2CCCC[C@H]2N1Cc1ccccc1.S1(=O)(=O)N[C@@H](C=C)[C@H]2CCCC[C@@H]2N1Cc1ccccc1
• 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: 14.5628 ± 0.0004 Å
• b: 6.4095 ± 0.0002 Å
• c: 16.6818 ± 0.0004 Å
• α: 90°
• β: 102.174 ± 0.002°
• γ: 90°
• Cell volume: 1522.07 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0474
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No