Information card for entry 2231634

Structure parameters

• Chemical name: 2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2-acetamidobenzoate
• Formula: C21 H22 Cl N5 O3
• Calculated formula: C21 H22 Cl N5 O3
• SMILES: Clc1ccc(c2c(nc([nH+]c2CC)N)N)cc1.O=C([O-])c1c(NC(=O)C)cccc1
• Title of publication: 2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2-acetamidobenzoate
• Authors of publication: Natarajan, Sampath; Mathews, Rita
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2357 - o2358
• a: 25.226 ± 0.004 Å
• b: 9.0666 ± 0.0016 Å
• c: 20.688 ± 0.004 Å
• α: 90°
• β: 113.4 ± 0.003°
• γ: 90°
• Cell volume: 4342.5 ± 1.3 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: 0.0618
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes