Information card for entry 4506397

Structure parameters

• Chemical name: 2-amino-4,6-dimethoxypyrimidine-4-nitrobenzoic acid
• Formula: C13 H14 N4 O6
• Calculated formula: C13 H14 N4 O6
• SMILES: n1c(OC)cc(OC)nc1N.OC(=O)c1ccc(cc1)N(=O)=O
• Title of publication: Design of Co-crystals/Salts of Aminopyrimidines and Carboxylic Acids through Recurrently Occurring Synthons
• Authors of publication: Ebenezer, Samuel; Muthiah, P. Thomas
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 3766
• a: 4.762 ± 0.0001 Å
• b: 10.949 ± 0.0002 Å
• c: 28.4995 ± 0.0006 Å
• α: 90°
• β: 90.455 ± 0.002°
• γ: 90°
• Cell volume: 1485.89 ± 0.05 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No