Information card for entry 2241625

Structure parameters

• Chemical name: Isoquinolinium 5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate
• Formula: C21 H17 N5 O7
• Calculated formula: C21 H17 N5 O7
• SMILES: c1(cc(c(cc1)C1=C([O-])N(C(=O)N(C1=O)C)C)N(=O)=O)N(=O)=O.c1c2c(cc[nH+]1)cccc2
• Title of publication: Isoquinolinium 5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate: crystal structure, Hirshfeld surface analysis and pharmacological evaluation
• Authors of publication: Poornima Devi, Ponnusamy; Kalaivani, Doraisamyraja
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 570 - 574
• a: 7.5315 ± 0.0003 Å
• b: 15.564 ± 0.0008 Å
• c: 17.3901 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2038.47 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes