Information card for entry 4102125

Structure parameters

• Formula: C22 H20 N2 O3 S
• Calculated formula: C22 H20 N2 O3 S
• SMILES: c1cc(ccc1S(=O)(=O)N1C(=O)c2ccccc2C1Cc1cccc(C)n1)C
• Title of publication: Palladium-Catalyzed Benzylic Addition of 2-Methyl Azaarenes to N-Sulfonyl Aldimines via C-H Bond Activation
• Authors of publication: Bo Qian; Shengmei Guo; Jianping Shao; Qiming Zhu; Lei Yang; Chungu Xia; Hanmin Huang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 3650 - 3651
• a: 6.289 ± 0.003 Å
• b: 16.277 ± 0.007 Å
• c: 20.105 ± 0.009 Å
• α: 90°
• β: 98.535 ± 0.008°
• γ: 90°
• Cell volume: 2035.3 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1412
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No