Information card for entry 4105577

Structure parameters

• Formula: C25 H28 Cl N O3 S
• Calculated formula: C25 H28 Cl N O3 S
• SMILES: S(=O)(=O)(Nc1c(C(=O)C23CC4CC(CC(C2)C4)C3)cc(c(c1)C)C)c1ccc(Cl)cc1
• Title of publication: Palladium-Catalyzed Intermolecular directed C-H Amidation of Aromatic Ketones
• Authors of publication: Bin Xiao; Tian-Jun Gong; Jun Xu; Zhao-Jing Liu; Lei Liu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 1466 - 1474
• a: 6.5874 ± 0.0003 Å
• b: 21.8493 ± 0.0009 Å
• c: 15.5021 ± 0.0007 Å
• α: 90°
• β: 91.324 ± 0.004°
• γ: 90°
• Cell volume: 2230.62 ± 0.17 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• 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: 0.0708
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No