Information card for entry 7128858

Structure parameters

• Formula: C22 H18 Cl3 F N2 O4
• Calculated formula: C22 H18 Cl3 F N2 O4
• SMILES: N1=CN([C@@H](c2ccc(cc12)c1ccc(cc1)F)C/C=C/C(=O)OC)C(=O)OCC(Cl)(Cl)Cl
• Title of publication: Enantioselective vinylogous-Mukaiyama-type dearomatisation by anion-binding catalysis.
• Authors of publication: Kaur, Kirandeep; Humbrías-Martín, Jorge; Hoppmann, Leon; Fernández-Salas, Jose A; Daniliuc, Constantin G.; Alemán, José; Mancheño, Olga García
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 73
• Pages of publication: 9244 - 9247
• a: 6.0314 ± 0.0003 Å
• b: 7.4369 ± 0.0003 Å
• c: 23.9241 ± 0.001 Å
• α: 90°
• β: 92.818 ± 0.002°
• γ: 90°
• Cell volume: 1071.82 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No