Information card for entry 4106748

Structure parameters

• Formula: C25 H34 O4 S
• Calculated formula: C25 H34 O4 S
• SMILES: S(=O)(=O)(O[C@@H]1CCCC[C@@H]1[C@H](c1ccccc1)C=C)C[C@@]12C(=O)C[C@@H](CC1)C2(C)C
• Title of publication: Chemo- and Regioselectivity-Tunable Pd-Catalyzed Allylic Alkylation of Imines
• Authors of publication: Jian-Ping Chen; Qian Peng; Bai-Lin Lei; Xue-Long Hou; Yun-Dong Wu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14180 - 14183
• a: 7.3578 ± 0.0001 Å
• b: 10.6646 ± 0.0002 Å
• c: 29.1647 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2288.5 ± 0.07 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No