Information card for entry 2021201

Structure parameters

• Chemical name: 4-Amino-5-chloro-2,6-dimethylpyrimidine‒5-methylthiophene-2-carboxylic acid (1/1)
• Formula: C12 H14 Cl N3 O2 S
• Calculated formula: C12 H14 Cl N3 O2 S
• 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: 8.273 ± 0.003 Å
• b: 12.746 ± 0.004 Å
• c: 13.32 ± 0.004 Å
• α: 90°
• β: 102.39 ± 0.005°
• γ: 90°
• Cell volume: 1371.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0368
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes