Information card for entry 4506658

Structure parameters

• Chemical name: 2-amino-4,6-dimethoxypyrimidine-5-chlorosalicylic acid
• Formula: C13 H14 Cl N3 O5
• Calculated formula: C13 H14 Cl N3 O5
• SMILES: Clc1cc(C(=O)[O-])c(O)cc1.n1c([nH+]c(OC)cc1OC)N
• 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: 14.4255 ± 0.0002 Å
• b: 11.6661 ± 0.0002 Å
• c: 17.4006 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2928.34 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4506402
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No