Information card for entry 1563906

Structure parameters

• Formula: C18 H19 N O2 S
• Calculated formula: C18 H19 N O2 S
• SMILES: S(=O)(=O)(c1ncccc1)C[C@H]1C(=CCCC1)c1ccccc1
• Title of publication: Palladium-Catalyzed Asymmetric Allylic Alkylation (AAA) with Alkyl Sulfones as Nucleophiles
• Authors of publication: Trost, Barry M.; Jiao, Zhiwei; Gholami, Hadi
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 9.1212 ± 0.0005 Å
• b: 8.4842 ± 0.0004 Å
• c: 20.1475 ± 0.001 Å
• α: 90°
• β: 90.27 ± 0.002°
• γ: 90°
• Cell volume: 1559.12 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No