Information card for entry 1548861

Structure parameters

• Formula: C22 H20 Cl F6 N
• Calculated formula: C22 H20 Cl F6 N
• SMILES: [Cl-].FC(F)(F)c1cc([C@H]([NH2+]C(C)C)c2cccc3ccccc23)cc(c1)C(F)(F)F
• Title of publication: Formation of quaternary centres by copper catalysed asymmetric conjugate addition to β-substituted cyclopentenones with the aid of a quantitative structure-selectivity relationship.
• Authors of publication: Ardkhean, Ruchuta; Mortimore, Mike; Paton, Robert S.; Fletcher, Stephen P.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 2628 - 2632
• a: 11.4023 ± 0.0002 Å
• b: 8.446 ± 0.0001 Å
• c: 12.168 ± 0.0002 Å
• α: 90°
• β: 117.387 ± 0.002°
• γ: 90°
• Cell volume: 1040.49 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for all reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No