Information card for entry 2204447

Structure parameters

• Chemical name: 6-Amino-4-(methylsulfanyl)-2-oxo-1-tolyl-1,2-dihydropyridine-3,5-dicarbonitrile
• Formula: C15 H12 N4 O S
• Calculated formula: C15 H12 N4 O S
• SMILES: S(c1c(c(n(c(=O)c1C#N)c1ccc(cc1)C)N)C#N)C
• Title of publication: 6-Amino-4-(methylsulfanyl)-2-oxo-1-tolyl-1,2-dihydropyridine-3,5-dicarbonitrile
• Authors of publication: Elgemeie, Galal H.; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2107 - o2109
• a: 8.5598 ± 0.0006 Å
• b: 9.6111 ± 0.0005 Å
• c: 17.9319 ± 0.0009 Å
• α: 90°
• β: 100.364 ± 0.004°
• γ: 90°
• Cell volume: 1451.17 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes