Information card for entry 1504085

Structure parameters

• Chemical name: 5-(2-acetyl-1,2-dihydroisoquinolin-1-yl)furan-2(5H)-one
• Formula: C15 H13 N O3
• Calculated formula: C15 H13 N O3
• SMILES: O1C(=O)C=C[C@@H]1[C@@H]1N(C=Cc2ccccc12)C(=O)C.O1C(=O)C=C[C@H]1[C@H]1N(C=Cc2ccccc12)C(=O)C
• 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: 11.11 ± 0.004 Å
• b: 5.629 ± 0.004 Å
• c: 20.2 ± 0.008 Å
• α: 90°
• β: 96.287 ± 0.01°
• γ: 90°
• Cell volume: 1255.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.116
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No