Information card for entry 2241206

Structure parameters

• Chemical name: <i>N</i>-(2-Amino-5-cyano-4-methylsulfanyl-6-oxo-1,6-dihydropyrimidin-1-yl)-4-bromobenzenesulfonamide dimethylformamide monosolvate
• Formula: C15 H17 Br N6 O4 S2
• Calculated formula: C15 H17 Br N6 O4 S2
• SMILES: S(c1nc(n(NS(=O)(=O)c2ccc(Br)cc2)c(=O)c1C#N)N)C.N(C=O)(C)C
• Title of publication: Crystal structure of <i>N</i>-(2-amino-5-cyano-4-methylsulfanyl-6-oxo-1,6-dihydropyrimidin-1-yl)-4-bromobenzenesulfonamide dimethylformamide monosolvate
• Authors of publication: Elgemeie, Galal H.; Mohamed, Reham A.; Hussein, Hoda A.; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: 1322 - 1324
• a: 9.1107 ± 0.0004 Å
• b: 9.9911 ± 0.0004 Å
• c: 11.6498 ± 0.0006 Å
• α: 96.482 ± 0.004°
• β: 107.802 ± 0.004°
• γ: 99.322 ± 0.004°
• Cell volume: 981.33 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes