Information card for entry 2013200

Structure parameters

• Chemical name: 4-amino-2,6-dimethoxy-5-nitropyrimidine
• Formula: C6 H8 N4 O4
• Calculated formula: C6 H8 N4 O4
• SMILES: n1c(OC)nc(N)c(N(=O)=O)c1OC
• Title of publication: Hydrogen bonding in nitroaniline analogues: hydrogen-bonded sheets in 2-amino-4,6-dimethoxy-5-nitropyrimidine and π-stacked hydrogen-bonded sheets in 4-amino-2,6-dimethoxy-5-nitropyrimidine
• Authors of publication: Glidewell, Christopher; Low, John N.; Melguizo, Manuel; Quesada, Antonio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o14 - o18
• a: 6.8427 ± 0.0002 Å
• b: 9.9742 ± 0.0005 Å
• c: 13.2752 ± 0.0005 Å
• α: 79.007 ± 0.002°
• β: 75.577 ± 0.003°
• γ: 72.547 ± 0.002°
• Cell volume: 830.46 ± 0.06 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes