Information card for entry 4029606

Structure parameters

• Chemical name: rac-(R)-tert-butyl 2-((R)-3-acetyl-3,4-dihydroquinazolin-4-yl)-5-oxo-2,5 -dihydro-1H-pyrrole-1-carboxylate
• Formula: C19 H21 N3 O4
• Calculated formula: C19 H21 N3 O4
• SMILES: O(C(=O)N1C(=O)C=C[C@H]1[C@@H]1c2c(N=CN1C(=O)C)cccc2)C(C)(C)C.O(C(=O)N1C(=O)C=C[C@@H]1[C@H]1c2c(N=CN1C(=O)C)cccc2)C(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: 10.8805 ± 0.0002 Å
• b: 17.9631 ± 0.0006 Å
• c: 10.2119 ± 0.0007 Å
• α: 90°
• β: 110.147 ± 0.008°
• γ: 90°
• Cell volume: 1873.77 ± 0.18 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No