Information card for entry 2016353

Structure parameters

• Chemical name: 2-amino-6-(methylanilino)-5-nitropyrimidin-4(3H)-one
• Formula: C11 H11 N5 O3
• Calculated formula: C11 H11 N5 O3
• SMILES: n1c(N)[nH]c(=O)c(N(=O)=O)c1N(C)c1ccccc1
• Title of publication: A three-dimensional hydrogen-bonded framework in 2-amino-6-(<i>N</i>-methylanilino)pyrimidin-4(3<i>H</i>)-one and a ribbon of fused hydrogen-bonded rings in 2-amino-6-(<i>N</i>-methylanilino)-5-nitropyrimidin-4(3<i>H</i>)-one
• Authors of publication: Rodríguez, Ricaurte; Cobo, Justo; Nogueras, Manuel; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o697 - o700
• a: 8.955 ± 0.003 Å
• b: 11.2165 ± 0.0015 Å
• c: 11.567 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1161.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1299
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes