Information card for entry 7209628

Structure parameters

• Chemical name: Pyrimethaminium+alpha-ketoglutarate
• Formula: C17 H19 Cl N4 O5
• Calculated formula: C17 H19 Cl N4 O5
• SMILES: c1(ccc(cc1)c1c(CC)[nH+]c(nc1N)N)Cl.C(=O)(CCC(=O)C(=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: 7.8393 ± 0.0002 Å
• b: 11.0472 ± 0.0003 Å
• c: 12.106 ± 0.0004 Å
• α: 82.881 ± 0.002°
• β: 71.67 ± 0.002°
• γ: 69.719 ± 0.002°
• Cell volume: 933.38 ± 0.05 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: 0.0585
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No