Information card for entry 1549216

Structure parameters

• Chemical name: methyl-2-(tert-butyl)-4-phenyl-1-propyl-1,2 dihydropyridine-3-carboxylate'
• Formula: C20 H27 N O2
• Calculated formula: C20 H27 N O2
• SMILES: N1(C(C=C(C(=C1)C(=O)OC)c1ccccc1)C(C)(C)C)CCC
• 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: 11.9792 ± 0.0006 Å
• b: 12.1131 ± 0.0005 Å
• c: 13.4962 ± 0.0007 Å
• α: 94.97 ± 0.004°
• β: 103.881 ± 0.004°
• γ: 109.494 ± 0.004°
• Cell volume: 1762.21 ± 0.16 ų
• Cell temperature: 99.96 ± 0.1 K
• Ambient diffraction temperature: 99.96 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No