Information card for entry 4127925

Structure parameters

• Common name: lm1XV374 - 18MCD012
• Formula: C24 H26 F3 N O2 S
• Calculated formula: C24 H26 F3 N O2 S
• SMILES: N1([C@@H](c2c(cccc2C(=C2CCCCC2)C1)C)c1c(cccc1)C)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: 9.175 ± 0.0003 Å
• b: 10.716 ± 0.0003 Å
• c: 11.0839 ± 0.0004 Å
• α: 90°
• β: 101.47 ± 0.001°
• γ: 90°
• Cell volume: 1068 ± 0.06 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: 0.0327
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No