Information card for entry 4506659

Structure parameters

• Chemical name: 2-amino-4,6-dimethoxypyrimidine-3-hydroxypicolinic acid
• Formula: C12 H14 N4 O5
• Calculated formula: C12 H14 N4 O5
• SMILES: [nH+]1c(OC)cc(nc1N)OC.[O-]C(=O)c1ncccc1O
• 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: 8.547 ± 0.0001 Å
• b: 8.9798 ± 0.0001 Å
• c: 19.271 ± 0.0003 Å
• α: 85.158 ± 0.001°
• β: 88.631 ± 0.001°
• γ: 65.531 ± 0.001°
• Cell volume: 1341.31 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0732
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4506403
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No