Information card for entry 2018303

Structure parameters

• Chemical name: 5,5'-(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diyl)bis(azanediyl)bis(1- methylpyrrolidin-2-one)
• Formula: C22 H27 Cl N6 O2
• Calculated formula: C22 H27 Cl N6 O2
• SMILES: n1c(nc(c(c1CC)c1ccc(cc1)Cl)N[C@H]1N(C)C(=O)CC1)N[C@@H]1N(C)C(=O)CC1.n1c(nc(c(c1CC)c1ccc(cc1)Cl)N[C@@H]1N(C)C(=O)CC1)N[C@H]1N(C)C(=O)CC1
• 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: 6.7742 ± 0.0006 Å
• b: 9.2265 ± 0.0008 Å
• c: 17.3345 ± 0.0015 Å
• α: 95.363 ± 0.007°
• β: 92.435 ± 0.007°
• γ: 93.783 ± 0.007°
• Cell volume: 1075.06 ± 0.16 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: 0.1026
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes