Information card for entry 2213247

Structure parameters

• Chemical name: 7-Amino-1,3-dimethyl-5-(4-nitrophenyl)-2,4-dioxo-1,2,3,4- tetrahydropyrido[2,3-<i>d</i>]pyrimidine-6-carbonitrile
• Formula: C16 H12 N6 O4
• Calculated formula: C16 H12 N6 O4
• SMILES: O=C1N(C(=O)N(c2nc(N)c(c(c12)c1ccc(N(=O)=O)cc1)C#N)C)C
• Title of publication: 7-Amino-1,3-dimethyl-5-(4-nitrophenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-<i>d</i>]pyrimidine-6-carbonitrile
• Authors of publication: Jie-Xing Zhou; Li-Hui Niu; Xiao-Yue Li; Da-Qing Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2667 - o2667
• a: 9.6209 ± 0.0009 Å
• b: 11.7064 ± 0.0012 Å
• c: 14.5493 ± 0.0016 Å
• α: 90°
• β: 106.939 ± 0.003°
• γ: 90°
• Cell volume: 1567.5 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0516
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes