Information card for entry 4102128

Structure parameters

• Formula: C24 H22 N2 O2 S
• Calculated formula: C24 H22 N2 O2 S
• SMILES: S(=O)(=O)(NC(Cc1nc2c(cccc2)cc1)c1ccccc1)c1ccc(cc1)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: 10.209 ± 0.003 Å
• b: 13.82 ± 0.004 Å
• c: 14.469 ± 0.004 Å
• α: 90°
• β: 101.249 ± 0.005°
• γ: 90°
• Cell volume: 2002.2 ± 1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No