Information card for entry 1549215

Structure parameters

• Chemical name: dimethyl 2-tert-butyl-1-isopentyl-4-phenyl-2H-pyridine-5,6-dicarboxylate
• Formula: C24 H33 N O4
• Calculated formula: C24 H33 N O4
• SMILES: N1(C(=C(C(=CC1C(C)(C)C)c1ccccc1)C(=O)OC)C(=O)OC)CCC(C)C
• Title of publication: Synthesis of highly functionalized 1,6-dihydropyridines via the Zn(OTf)₂-catalyzed three-component cascade reaction of aldimines and two alkynes (IA²-coupling).
• Authors of publication: Shehzadi, Syeda Aaliya; Vande Velde, Christophe M. L.; Saeed, Aamer; Abbaspour Tehrani, Kourosch
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 3241 - 3247
• a: 18.3692 ± 0.0007 Å
• b: 13.9179 ± 0.0005 Å
• c: 18.6682 ± 0.0009 Å
• α: 90°
• β: 107.269 ± 0.005°
• γ: 90°
• Cell volume: 4557.6 ± 0.3 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No