Information card for entry 4506405

Structure parameters

• Chemical name: 2-amino-4,6-dimethylpyrimidine-malonic acid
• Formula: C9 H13 N3 O4
• Calculated formula: C9 H13 N3 O4
• SMILES: [nH+]1c(nc(C)cc1C)N.[O-]C(=O)CC(=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: 4.1106 ± 0.0002 Å
• b: 9.8487 ± 0.0005 Å
• c: 13.7524 ± 0.0007 Å
• α: 85.906 ± 0.004°
• β: 85.005 ± 0.003°
• γ: 80.131 ± 0.003°
• Cell volume: 545.53 ± 0.05 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: 0.1002
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.19
• Weighted residual factors for all reflections included in the refinement: 0.2196
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No