Information card for entry 7209627

Structure parameters

• Chemical name: Pyrimethaminium+saccharinate+methanol
• Formula: C20 H22 Cl N5 O4 S
• Calculated formula: C20 H22 Cl N5 O4 S
• SMILES: C1(=O)c2ccccc2S(=O)([O-])=N1.c1(c(c(nc([nH+]1)N)N)c1ccc(cc1)Cl)CC.CO
• 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: 6.904 ± 0.0001 Å
• b: 7.5866 ± 0.0001 Å
• c: 21.2823 ± 0.0003 Å
• α: 85.364 ± 0.001°
• β: 81.052 ± 0.001°
• γ: 79.007 ± 0.001°
• Cell volume: 1079.44 ± 0.03 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No