Information card for entry 2231038

Structure parameters

• Chemical name: 6-amino-1,3-dimethyl-5-[(<i>E</i>)-2- (methylsulfanyl)benzylideneamino]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
• Formula: C14 H16 N4 O2 S
• Calculated formula: C14 H16 N4 O2 S
• SMILES: S(c1c(/C=N/C2C(=O)N(C(=O)N(C=2N)C)C)cccc1)C
• Title of publication: A second monoclinic polymorph of 6-amino-1,3-dimethyl-5-[(<i>E</i>)-2-(methylsulfanyl)benzylideneamino]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
• Authors of publication: Booysen, Irvin; Muhammed, Ismail; Soares, Anna; Gerber, Thomas; Hosten, Eric; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2025 - o2026
• a: 13.523 ± 0.0002 Å
• b: 13.852 ± 0.0003 Å
• c: 7.518 ± 0.0001 Å
• α: 90°
• β: 101.068 ± 0.001°
• γ: 90°
• Cell volume: 1382.08 ± 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: 0.0327
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes