Information card for entry 4514142

Structure parameters

• Formula: C21 H27 N O2 S
• Calculated formula: C21 H27 N O2 S
• SMILES: C1C(CCCC(c2ccccc2)N1S(=O)(=O)c1ccc(cc1)C)(C)C
• 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: 11.6983 ± 0.0003 Å
• b: 13.0767 ± 0.0003 Å
• c: 13.6557 ± 0.0005 Å
• α: 90°
• β: 114.637 ± 0.004°
• γ: 90°
• Cell volume: 1898.82 ± 0.11 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No