Information card for entry 2243813

Structure parameters

• Chemical name: (<i>E</i>)-2-Amino-4-methylsulfanyl-6-oxo-1-(1-phenylethylideneamino)-1,6-dihydropyrimidine-5-carbonitrile
• Formula: C14 H13 N5 O S
• Calculated formula: C14 H13 N5 O S
• SMILES: n1(/N=C(C)/c2ccccc2)c(N)nc(SC)c(c1=O)C#N
• Title of publication: Crystal structures of (<i>E</i>)-2-amino-4-methylsulfanyl-6-oxo-1-(1-phenylethylideneamino)-1,6-dihydropyrimidine-5-carbonitrile and (<i>E</i>)-2-amino-4-methylsulfanyl-6-oxo-1-[1-(pyridin-2-yl)ethylideneamino]-1,6-dihydropyrimidine-5-carbonitrile
• Authors of publication: Mohamed-Ezzat, Reham A.; Elgemeie, Galal H.; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 5
• Pages of publication: 547 - 550
• a: 12.15369 ± 0.00018 Å
• b: 14.9466 ± 0.0002 Å
• c: 7.68691 ± 0.00016 Å
• α: 90°
• β: 91.7607 ± 0.0016°
• γ: 90°
• Cell volume: 1395.72 ± 0.04 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: 0.0409
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes