Information card for entry 4129290

Structure parameters

• Formula: C61 H61 F24 N9 O2 S4
• Calculated formula: C61 H61 F24 N9 O2 S4
• SMILES: [NH+](CC)(CC)CC.[O-]C(=O)c1ccccc1.S=C(N[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F.S=C(N[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: A Dual-Catalysis Anion-Binding Approach to the Kinetic Resolution of Amines: Insights into the Mechanism via a Combined Experimental and Computational Study.
• Authors of publication: Mittal, Nisha; Lippert, Katharina M.; De, Chandra Kanta; Klauber, Eric G.; Emge, Thomas J.; Schreiner, Peter R.; Seidel, Daniel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 17
• Pages of publication: 5748 - 5758
• a: 8.567 ± 0.002 Å
• b: 14.302 ± 0.005 Å
• c: 14.504 ± 0.003 Å
• α: 86.129 ± 0.014°
• β: 83.022 ± 0.011°
• γ: 77.121 ± 0.014°
• Cell volume: 1718.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No