Information card for entry 7155566

Structure parameters

• Formula: C17 H14 F3 N O2 S
• Calculated formula: C17 H14 F3 N O2 S
• SMILES: S(=O)(=O)(/N=C(/c1ccccc1)\C=C\C(F)(F)F)c1ccc(cc1)C
• Title of publication: Copper-Catalysed Enantioselective Michael Addition of Malonic Esters to β-Trifluoromethyl-α,β-Unsaturated Imines
• Authors of publication: Espinosa, Miguel; Herrera, Jorge; Blay, Gonzalo; Cardona, Luz; Muñoz, M Carmen; Pedro, Jose R.
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 5.2978 ± 0.0003 Å
• b: 8.3344 ± 0.0003 Å
• c: 37.1632 ± 0.0015 Å
• α: 90°
• β: 91.094 ± 0.004°
• γ: 90°
• Cell volume: 1640.6 ± 0.13 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 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: 0.1031
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No