Information card for entry 2218891

Structure parameters

• Chemical name: 6-Amino-4-(4-chlorophenyl)-2-oxo-1,2-dihydropyridine-3,5-dicarbonitrile ethanol solvate
• Formula: C15 H13 Cl N4 O2
• Calculated formula: C15 H13 Cl N4 O2
• SMILES: Clc1ccc(c2c(c([nH]c(=O)c2C#N)N)C#N)cc1.OCC
• Title of publication: 6-Amino-4-(4-chlorophenyl)-2-oxo-1,2-dihydropyridine-3,5-dicarbonitrile ethanol solvate
• Authors of publication: Jia, Runhong; Tu, ShuJiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1578
• a: 6.7787 ± 0.001 Å
• b: 10.4318 ± 0.0014 Å
• c: 11.2857 ± 0.0017 Å
• α: 88.634 ± 0.002°
• β: 84.643 ± 0.001°
• γ: 81.7 ± 0.001°
• Cell volume: 786.2 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1563
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes