Information card for entry 2013199

Structure parameters

• Chemical name: 2-Amino-4,6-dimethoxy-5-nitropyrimidine
• Formula: C6 H8 N4 O4
• Calculated formula: C6 H8 N4 O4
• SMILES: n1c(N)nc(OC)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: 7.3443 ± 0.0002 Å
• b: 7.8437 ± 0.0002 Å
• c: 14.9129 ± 0.0004 Å
• α: 90°
• β: 109.947 ± 0.0013°
• γ: 90°
• Cell volume: 807.54 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes