Information card for entry 1504086

Structure parameters

• Chemical name: 5-methyl-5-(2-tosyl-1,2-dihydroisoquinolin-1-yl)furan-2(5H)-one
• Formula: C21 H19 N O4 S
• Calculated formula: C21 H19 N O4 S
• SMILES: S(=O)(=O)(N1[C@@H]([C@@]2(OC(=O)C=C2)C)c2ccccc2C=C1)c1ccc(C)cc1.S(=O)(=O)(N1[C@H]([C@]2(OC(=O)C=C2)C)c2ccccc2C=C1)c1ccc(C)cc1
• Title of publication: Highly diastereoselective three-component vinylogous Mannich reaction between isoquinolines, acyl/sulfonyl chlorides, and silyloxyfurans.
• Authors of publication: Hermange, Philippe; Tran Huu Dau, Marie Elise; Retailleau, Pascal; Dodd, Robert H.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 18
• Pages of publication: 4044 - 4047
• a: 8.351 ± 0.002 Å
• b: 9.897 ± 0.002 Å
• c: 12.327 ± 0.003 Å
• α: 110.85 ± 0.006°
• β: 90.686 ± 0.005°
• γ: 101.286 ± 0.005°
• Cell volume: 930 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No