Information card for entry 4514143

Structure parameters

• Formula: C19 H21 N O2 S
• Calculated formula: C19 H21 N O2 S
• SMILES: [C@@H]12c3ccccc3C[C@@H]1CCCN2S(=O)(=O)c1ccc(cc1)C.[C@H]12c3ccccc3C[C@H]1CCCN2S(=O)(=O)c1ccc(cc1)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: 10.2375 ± 0.0002 Å
• b: 9.4009 ± 0.0002 Å
• c: 16.6135 ± 0.0004 Å
• α: 90°
• β: 98.412 ± 0.002°
• γ: 90°
• Cell volume: 1581.71 ± 0.06 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: 0.0519
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No