Information card for entry 7151923

Structure parameters

• Formula: C18 H19 N O2 S
• Calculated formula: C18 H19 N O2 S
• SMILES: c1ccc(cc1)C1C(=CN(C1)S(=O)(=O)c1ccc(cc1)C)C
• Title of publication: Ligand-free palladium-catalyzed intramolecular Heck reaction of secondary benzylic bromides.
• Authors of publication: Zhou, Wei; An, Guanghui; Zhang, Guangqian; Han, Jianlin; Pan, Yi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 16
• Pages of publication: 5833 - 5837
• a: 10.879 ± 0.007 Å
• b: 8.725 ± 0.006 Å
• c: 17.898 ± 0.012 Å
• α: 90°
• β: 92.108 ± 0.009°
• γ: 90°
• Cell volume: 1698 ± 2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0985
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No