Information card for entry 2241636

Structure parameters

• Common name: Creatininium 5-(2,4-dinitrophenyl)-1,3-dimethylbarbiturate monohydrate
• Chemical name: 2-Amino-1-methyl-4-oxo-4,5-dihydro-1<i>H</i>- imidazol-3-ium 5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate monohydrate
• Formula: C16 H19 N7 O9
• Calculated formula: C16 H19 N7 O9
• SMILES: O=N(=O)c1cc(N(=O)=O)c(cc1)C1=C([O-])N(C(=O)N(C1=O)C)C.O=C1NC(=[N+](C1)C)N.O
• Title of publication: Crystal structure of creatininium 5-(2,4-dinitrophenyl)-1,3-dimethylbarbiturate monohydrate: a potential anticonvulsant agent
• Authors of publication: Poornima Devi, Ponnusamy; Kalaivani, Doraisamyraja
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 620 - 623
• a: 12.6926 ± 0.0003 Å
• b: 7.3093 ± 0.0002 Å
• c: 20.6213 ± 0.0005 Å
• α: 90°
• β: 100.42 ± 0.004°
• γ: 90°
• Cell volume: 1881.57 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes