Information card for entry 2241199

Structure parameters

• Chemical name: (<i>E</i>)-2-Amino-4-methylsulfanyl-6-oxo-1-{[(thiophen-2-yl)methylidene]amino}-1,6-dihydropyrimidine-5-carbonitrile
• Formula: C11 H9 N5 O S2
• Calculated formula: C11 H9 N5 O S2
• SMILES: S(c1nc(n(c(=O)c1C#N)/N=C/c1sccc1)N)C
• Title of publication: Crystal structure of (<i>E</i>)-2-amino-4-methylsulfanyl-6-oxo-1-{[(thiophen-2-yl)methylidene]amino}-1,6-dihydropyrimidine-5-carbonitrile
• Authors of publication: Elgemeie, Galal H.; Salah, Ali M.; Mohamed, Reham A.; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: 1319 - 1321
• a: 11.465 ± 0.0004 Å
• b: 14.7715 ± 0.0004 Å
• c: 7.5924 ± 0.0003 Å
• α: 90°
• β: 96.397 ± 0.003°
• γ: 90°
• Cell volume: 1277.81 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.036
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes