Information card for entry 2021205

Structure parameters

• Chemical name: 4-Amino-5-chloro-2,6-dimethylpyrimidine‒4-methylbenzoic acid (1/1)
• Formula: C14 H16 Cl N3 O2
• Calculated formula: C14 H16 Cl N3 O2
• SMILES: Clc1c(nc(nc1C)C)N.OC(=O)c1ccc(cc1)C
• Title of publication: Design of two series of 1:1 cocrystals involving 4-amino-5-chloro-2,6-dimethylpyrimidine and carboxylic acids
• Authors of publication: Rajam, Ammaiyappan; Muthiah, Packianathan Thomas; Butcher, Raymond John; Jasinski, Jerry P.; Wikaira, Jan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• a: 8.0223 ± 0.0005 Å
• b: 13.6901 ± 0.001 Å
• c: 13.3346 ± 0.001 Å
• α: 90°
• β: 101.557 ± 0.007°
• γ: 90°
• Cell volume: 1434.8 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes