Information card for entry 7155567

Structure parameters

• Formula: C22 H22 F3 N O6 S
• Calculated formula: C22 H22 F3 N O6 S
• SMILES: S(=O)(=O)(N/C(=C/[C@H](C(F)(F)F)C(C(=O)OC)C(=O)OC)c1ccccc1)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: 9.68066 ± 0.00015 Å
• b: 12.6194 ± 0.0002 Å
• c: 18.5137 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2261.71 ± 0.07 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 6
• 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: 0.0565
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0991
• 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