Information card for entry 4036228

Structure parameters

• Formula: C26 H21 N O3 S
• Calculated formula: C26 H21 N O3 S
• SMILES: S(=O)(=O)(Nc1ccccc1c1ccccc1C(=O)c1ccccc1)c1ccc(cc1)C
• Title of publication: Palladium-Catalyzed Regioselective C-H Acylation of Biaryl-2-amines.
• Authors of publication: Cai, Zhong-Jian; Yang, Chao; Wang, Shun-Yi; Ji, Shun-Jun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 16
• Pages of publication: 7928 - 7936
• a: 10.3326 ± 0.0007 Å
• b: 19.2076 ± 0.0009 Å
• c: 11.4445 ± 0.0007 Å
• α: 90°
• β: 105.976 ± 0.006°
• γ: 90°
• Cell volume: 2183.6 ± 0.2 ų
• Cell temperature: 223 ± 0.1 K
• Ambient diffraction temperature: 223 ± 0.1 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: 0.0704
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No