Information card for entry 2215377

Structure parameters

• Common name: pyrimethamine hydrogen adipate
• Chemical name: 2,4-diamino-5-(p-chlorophenyl)-6-ethylpyrimidinium hydrogen adipate
• Formula: C18 H23 Cl N4 O4
• Calculated formula: C18 H23 Cl N4 O4
• SMILES: Clc1ccc(c2c(nc([nH+]c2CC)N)N)cc1.[O-]C(=O)CCCCC(=O)O
• Title of publication: Hydrogen bonding in pyrimethamine hydrogen adipate
• Authors of publication: Periasamy Devi; Packianathan Thomas Muthiah; Tayur N. Guru Row; Vijay Thiruvenkatam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4065 - o4066
• a: 8.154 ± 0.001 Å
• b: 11.42 ± 0.002 Å
• c: 12.238 ± 0.002 Å
• α: 79.38 ± 0.02°
• β: 71.06 ± 0.02°
• γ: 71.2 ± 0.02°
• Cell volume: 1016.3 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0651
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes