Information card for entry 4102217

Structure parameters

• Formula: C19 H23 N O4 S
• Calculated formula: C19 H23 N O4 S
• SMILES: O=C(C)C1=C(C(CC(=O)C)N(C(=C1)C)S(=O)(=O)c1ccc(cc1)C)C
• Title of publication: Selective Synthesis of N-Substituted 1,2-Dihydropyridines from Furans by Copper-Induced Concurrent Tandem Catalysis
• Authors of publication: Manuel R. Fructos; Eleuterio Álvarez; M. Mar Díaz-Requejo; Pedro J. Pérez
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 4600 - 4607
• a: 8.8803 ± 0.0008 Å
• b: 9.2429 ± 0.0008 Å
• c: 11.5508 ± 0.0011 Å
• α: 95.288 ± 0.003°
• β: 96.482 ± 0.003°
• γ: 102.289 ± 0.003°
• Cell volume: 913.82 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.036
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No