Information card for entry 4506654

Structure parameters

• Chemical name: 2-amino-4,6-dimethoxypyrimidine-4-methoxybenzoic acid
• Formula: C14 H17 N3 O5
• Calculated formula: C14 H17 N3 O5
• SMILES: n1c(OC)cc(nc1N)OC.OC(=O)c1ccc(OC)cc1
• 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: 7.0295 ± 0.0001 Å
• b: 26.2951 ± 0.0004 Å
• c: 8.5371 ± 0.0001 Å
• α: 90°
• β: 106.815 ± 0.001°
• γ: 90°
• Cell volume: 1510.54 ± 0.04 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: 0.0537
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4506398
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No