Information card for entry 2240797

Structure parameters

• Chemical name: 4-Methylmorpholin-4-ium 1,3-dimethyl-2,6-dioxo-5-(2,4,6-trinitrophenyl)-1,2,3,6-tetrahydropyrimidin-4-olate
• Formula: C17 H20 N6 O10
• Calculated formula: C17 H20 N6 O10
• SMILES: c1(cc(c(c(c1)N(=O)=O)C1=C([O-])N(C(=O)N(C1=O)C)C)N(=O)=O)N(=O)=O.C1COCC[NH+]1C
• Title of publication: Crystal structure and biological evaluation of 4-methylmorpholin-4-ium 1,3-dimethyl-2,6-dioxo-5-(2,4,6-trinitrophenyl)-1,2,3,6-tetrahydropyrimidin-4-olate
• Authors of publication: Gomathi, Jeganathan; Kalaivani, Doraisamyraja
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: 723 - 725
• a: 12.0335 ± 0.0002 Å
• b: 12.5495 ± 0.0002 Å
• c: 14.2095 ± 0.0003 Å
• α: 90°
• β: 110.619 ± 0.001°
• γ: 90°
• Cell volume: 2008.38 ± 0.06 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: 0.0379
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes