Information card for entry 2018302

Structure parameters

• Chemical name: 2,4-diamino-5(4-chlorophenyl)-6-ethylpyrimidine <i>N</i>-methylpyrrolidin-2-one monosolvate
• Formula: C17 H22 Cl N5 O
• Calculated formula: C17 H22 Cl N5 O
• SMILES: CN1CCCC1=O.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: 9.5221 ± 0.0014 Å
• b: 10.8372 ± 0.0015 Å
• c: 18.65 ± 0.002 Å
• α: 101.937 ± 0.011°
• β: 99.555 ± 0.011°
• γ: 98.892 ± 0.012°
• Cell volume: 1820.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1571
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1915
• Weighted residual factors for all reflections included in the refinement: 0.2264
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes