Information card for entry 1563167

Structure parameters

• Chemical name: Ethyl 4-oxo-1,4-dihydropyridine-3-carboxylate
• Formula: C8 H9 N O3
• Calculated formula: C8 H9 N O3
• SMILES: O=C1C(=CNC=C1)C(=O)OCC
• Title of publication: Ethyl 4-oxo-1,4-dihydropyridine-3-carboxylate
• Authors of publication: Gao, Jun; Long, Sihui
• Journal of publication: IUCrData
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 6
• a: 6.4973 ± 0.0002 Å
• b: 11.5323 ± 0.0005 Å
• c: 11.2908 ± 0.0005 Å
• α: 90°
• β: 91.5 ± 0.004°
• γ: 90°
• Cell volume: 845.72 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0512
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes