Information card for entry 2235104

Structure parameters

• Chemical name: 1-(3-Ethylphenyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• Formula: C16 H16 N2 O
• Calculated formula: C16 H16 N2 O
• SMILES: O=c1n(c(cc(c1C#N)C)C)c1cc(ccc1)CC
• Title of publication: 1-(3-Ethylphenyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• Authors of publication: Al-Said, Mansour S.; Ghorab, Mostafa M.; Ghabbour, Hazem A.; Arshad, Suhana; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1679
• a: 8.3834 ± 0.0003 Å
• b: 7.1852 ± 0.0002 Å
• c: 23.5264 ± 0.0008 Å
• α: 90°
• β: 93.203 ± 0.003°
• γ: 90°
• Cell volume: 1414.93 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0594
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes