Information card for entry 7209629

Structure parameters

• Chemical name: Pyrimethaminium+aspirinate+acetonitrile
• Formula: C23 H24 Cl N5 O4
• Calculated formula: C23 H24 Cl N5 O4
• SMILES: C(#N)C.c1(c(c(CC)[nH+]c(n1)N)c1ccc(cc1)Cl)N.C(=O)(c1c(cccc1)OC(=O)C)[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: 10.0012 ± 0.0003 Å
• b: 11.5494 ± 0.0004 Å
• c: 11.7171 ± 0.0004 Å
• α: 107.432 ± 0.002°
• β: 106.355 ± 0.002°
• γ: 99.557 ± 0.002°
• Cell volume: 1191.77 ± 0.07 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: 0.0856
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No