Information card for entry 2210439

Structure parameters

• Common name: pyrimethamine m-chlorobenzoate
• Chemical name: 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 3-chlorobenzoate
• Formula: C19 H18 Cl2 N4 O2
• Calculated formula: C19 H18 Cl2 N4 O2
• SMILES: Clc1ccc(c2c(nc([nH+]c2CC)N)N)cc1.Clc1cc(C(=O)[O-])ccc1
• Title of publication: Hydrogen-bonding patterns in pyrimethaminium 3-chlorobenzoate
• Authors of publication: Periasamy Devi; Pakianathan Thomas Muthiah; Urszula Rychlewska; Agnieszka Plutecka
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3704 - o3706
• a: 9.139 ± 0.002 Å
• b: 10.337 ± 0.002 Å
• c: 11.121 ± 0.002 Å
• α: 65.9 ± 0.03°
• β: 82.8 ± 0.03°
• γ: 76.45 ± 0.03°
• Cell volume: 931.8 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes