Information card for entry 4029610

Structure parameters

• Chemical name: rac-(R)-tert-butyl 2-((R)-2-acetyl-6,7-dimethoxy-1,2-dihydroisoquinolin-1-yl)- 5-oxo-2,5-dihydro-1H-pyrrole-1-carboxylate
• Formula: C22 H26 N2 O6
• Calculated formula: C22 H26 N2 O6
• SMILES: O=C1N([C@H](C=C1)[C@@H]1N(C=Cc2cc(OC)c(OC)cc12)C(=O)C)C(=O)OC(C)(C)C.O=C1N([C@@H](C=C1)[C@H]1N(C=Cc2cc(OC)c(OC)cc12)C(=O)C)C(=O)OC(C)(C)C
• Title of publication: Diastereoselective Three-Component Vinylogous Mannich Reaction of Nitrogen Heterocycles, Acyl/Sulfonyl Chlorides, and Silyloxyfurans/pyrroles.
• Authors of publication: Janody, Simon; Hermange, Philippe; Retailleau, Pascal; Thierry, Josiane; Dodd, Robert H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 5673 - 5683
• a: 11.2819 ± 0.0003 Å
• b: 16.3676 ± 0.0004 Å
• c: 23.2672 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4296.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No