Information card for entry 4129289

Structure parameters

• Formula: C24 H19 F12 N3 O S
• Calculated formula: C24 H19 F12 N3 O S
• SMILES: S=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N[C@H]1[C@H](NC(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)CCCC1.S=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N[C@@H]1[C@@H](NC(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)CCCC1
• 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: 25.3175 ± 0.0018 Å
• b: 12.1322 ± 0.0008 Å
• c: 19.9435 ± 0.0014 Å
• α: 90°
• β: 121.435 ± 0.001°
• γ: 90°
• Cell volume: 5226.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No