Information card for entry 7154160

Structure parameters

• Formula: C13 H19 N O2 S
• Calculated formula: C13 H19 N O2 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)/C=C/N(CC)CC
• Title of publication: Visible light-mediated dehydrogenative β-arylsulfonylation of tertiary aliphatic amines with arylsulfonyl chlorides.
• Authors of publication: Chen, Min; Huang, Zhi-Tang; Zheng, Qi-Yu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 46
• Pages of publication: 9337
• a: 22.425 ± 0.005 Å
• b: 8.478 ± 0.003 Å
• c: 14.695 ± 0.007 Å
• α: 90°
• β: 108.438 ± 0.004°
• γ: 90°
• Cell volume: 2650.4 ± 1.7 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: 0.0952
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No