Information card for entry 7209630

Structure parameters

• Chemical name: Pyrimethaminium+p-coumarate+water
• Formula: C21 H23 Cl N4 O4
• Calculated formula: C21 H23 Cl N4 O4
• SMILES: c1cc(ccc1Cl)c1c(CC)[nH+]c(N)nc1N.c1(ccc(cc1)/C=C/C(=O)[O-])O.O
• Title of publication: Knowledge-based hydrogen bond prediction and the synthesis of salts and cocrystals of the anti-malarial drug pyrimethamine with various drug and GRAS molecules
• Authors of publication: Delori, Amit; Galek, Peter T. A.; Pidcock, Elna; Patni, Mohit; Jones, William
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 2916
• a: 7.6086 ± 0.0001 Å
• b: 9.945 ± 0.0002 Å
• c: 14.6138 ± 0.0003 Å
• α: 80.963 ± 0.001°
• β: 87.224 ± 0.001°
• γ: 72.816 ± 0.001°
• Cell volume: 1043.31 ± 0.03 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0551
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No