Information card for entry 4500942

Structure parameters

• Chemical name: 2-amino-4,6-dimethylpyrimidine-4-chlorobenzoic acid
• Formula: C13 H14 Cl N3 O2
• Calculated formula: C13 H14 Cl N3 O2
• SMILES: Clc1ccc(C(=O)O)cc1.n1c(nc(cc1C)C)N
• Title of publication: Design of a Series of Isostructural Co-Crystals with Aminopyrimidines: Isostructurality through Chloro/Methyl Exchange and Studies on Supramolecular Architectures
• Authors of publication: Ebenezer, Samuel; Muthiah, P. Thomas; Butcher, Ray J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 3579
• a: 26.502 ± 0.0004 Å
• b: 7.4361 ± 0.0001 Å
• c: 14.3922 ± 0.0002 Å
• α: 90°
• β: 98.915 ± 0.001°
• γ: 90°
• Cell volume: 2802.03 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No