Information card for entry 4514119

Structure parameters

• Formula: C19 H22 N2 O4 S
• Calculated formula: C19 H22 N2 O4 S
• SMILES: S(=O)(=O)(N1CC(CCC1c1ccccc1)(C)C)c1ccc(N(=O)=O)cc1
• Title of publication: Selective Piperidine Synthesis Exploiting Iodine-Catalyzed Csp3‒H Amination under Visible Light
• Authors of publication: Zhang, Hongwei; Muñiz, Kilian
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 4122
• a: 16.4786 ± 0.0007 Å
• b: 7.779 ± 0.0004 Å
• c: 28.3488 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3633.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No