Information card for entry 2021200

Structure parameters

• Chemical name: 4-Amino-5-chloro-2,6-dimethylpyrimidine‒2-aminobenzoic acid (1/1)
• Formula: C13 H15 Cl N4 O2
• Calculated formula: C13 H15 Cl N4 O2
• SMILES: Clc1c(nc(nc1C)C)N.OC(=O)c1c(N)cccc1
• 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: 8.0965 ± 0.0002 Å
• b: 7.2427 ± 0.0003 Å
• c: 24.0738 ± 0.0009 Å
• α: 90°
• β: 90.831 ± 0.003°
• γ: 90°
• Cell volume: 1411.55 ± 0.09 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No