Information card for entry 2017021

Structure parameters

• Chemical name: 2-amino-6-[methyl(phenyl)amino]-5-[(E)-4-nitrobenzylideneamino]pyrimidin- 4(3<i>H</i>)-one dimethyl sulfoxide solvate
• Formula: C20 H22 N6 O4 S
• Calculated formula: C20 H22 N6 O4 S
• SMILES: n1c([nH]c(=O)c(c1N(c1ccccc1)C)/N=C/c1ccc(cc1)N(=O)=O)N.S(=O)(C)C
• Title of publication: Different hydrogen-bonded structures in the isomeric solvates 2-amino-6-anilino-4-methoxy-5-[(<i>E</i>)-4-nitrobenzylideneamino]pyrimidine dimethyl sulfoxide solvate and 2-amino-6-[methyl(phenyl)amino]-5-[(<i>E</i>)-4-nitrobenzylideneamino]pyrimidin-4(3<i>H</i>)-one dimethyl sulfoxide solvate
• Authors of publication: Rodríguez, Ricaurte; Nogueras, Manuel; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o111 - o114
• a: 10.2601 ± 0.0008 Å
• b: 10.4555 ± 0.0006 Å
• c: 11.4537 ± 0.0014 Å
• α: 113.23 ± 0.007°
• β: 112.295 ± 0.008°
• γ: 96.709 ± 0.008°
• Cell volume: 992 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1099
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes