Information card for entry 2236848

Structure parameters

• Chemical name: Methyl 6-oxo-4-phenyl-2-[(<i>Z</i>)-2-(pyridin-2-yl)ethenyl]- 1,4,5,6-tetrahydropyridine-3-carboxylate
• Formula: C20 H18 N2 O3
• Calculated formula: C20 H18 N2 O3
• SMILES: N1C(=O)CC(C(=C1/C=C\c1ncccc1)C(=O)OC)c1ccccc1
• Title of publication: Methyl 6-oxo-4-phenyl-2-[(<i>Z</i>)-2-(pyridin-2-yl)ethenyl]-1,4,5,6-tetrahydropyridine-3-carboxylate
• Authors of publication: Smits, Rufus; Belyakov, Sergey; Vigante, Brigita; Duburs, Gunars
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3489
• a: 5.5746 ± 0.0002 Å
• b: 16.4083 ± 0.0006 Å
• c: 18.093 ± 0.0008 Å
• α: 90°
• β: 96.5018 ± 0.0014°
• γ: 90°
• Cell volume: 1644.32 ± 0.11 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1197
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes