Information card for entry 2018301

Structure parameters

• Chemical name: 2,4-diamino-5(4-chlorophenyl)-6-ethylpyrimidine dimethyl sulfoxide monosolvate
• Formula: C14 H19 Cl N4 O S
• Calculated formula: C14 H19 Cl N4 O S
• SMILES: CS(=O)C.CCc1nc(N)nc(c1c1ccc(cc1)Cl)N
• Title of publication: A new polymorph and two pseudopolymorphs of pyrimethamine
• Authors of publication: Tutughamiarso, Maya; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o428 - o434
• a: 13.5596 ± 0.0009 Å
• b: 7.7212 ± 0.0004 Å
• c: 16.287 ± 0.0011 Å
• α: 90°
• β: 111.609 ± 0.005°
• γ: 90°
• Cell volume: 1585.35 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes