Information card for entry 4506394

Structure parameters

• Chemical name: 2-amino-4,6-dimethoxypyrimidine-2-chlorobenzoic acid
• Formula: C13 H14 Cl N3 O4
• Calculated formula: C13 H14 Cl N3 O4
• SMILES: Clc1c(C(=O)O)cccc1.n1c(OC)cc(nc1N)OC
• 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: 7.7162 ± 0.0003 Å
• b: 7.9195 ± 0.0003 Å
• c: 12.2788 ± 0.0005 Å
• α: 86.575 ± 0.003°
• β: 86.801 ± 0.002°
• γ: 71.148 ± 0.002°
• Cell volume: 708.29 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No