Information card for entry 7157824

Structure parameters

• Formula: C23 H18 F3 N O4 S
• Calculated formula: C23 H18 F3 N O4 S
• SMILES: c1ccccc1c1cc2ccccc2c[n+]1c1ccc(cc1)OC.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Silver-catalyzed tandem cycloisomerization/hydroarylation reactions and mechanistic investigations for an efficient access to 1,2-dihydroisoquinolines.
• Authors of publication: De Abreu, Maxime; Tang, Yue; Brachet, Etienne; Selkti, Mohamed; Michelet, Véronique; Belmont, Philippe
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 5
• Pages of publication: 1037 - 1046
• a: 23.825 ± 0.002 Å
• b: 14.2553 ± 0.0012 Å
• c: 13.0345 ± 0.0012 Å
• α: 90°
• β: 112.464 ± 0.003°
• γ: 90°
• Cell volume: 4091 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1366
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No