Information card for entry 4127926

Structure parameters

• Common name: 18MCD016
• Formula: C18 H22 F3 N O2 S
• Calculated formula: C18 H22 F3 N O2 S
• SMILES: N1([C@@H](c2ccccc2C(=C2CCCCC2)C1)CC)S(=O)(=O)C(F)(F)F
• Title of publication: Palladium-Catalyzed, Enantioselective Formal Cycloaddition between Benzyltriflamides and Allenes: Straightforward Access to Enantioenriched Isoquinolines.
• Authors of publication: Vidal, Xandro; Mascareñas, José L; Gulías, Moisés
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 5
• Pages of publication: 1862 - 1866
• a: 9.9817 ± 0.001 Å
• b: 8.5549 ± 0.0009 Å
• c: 10.6135 ± 0.001 Å
• α: 90°
• β: 100.483 ± 0.004°
• γ: 90°
• Cell volume: 891.19 ± 0.15 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: 0.0516
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No