Information card for entry 2018300

Structure parameters

• Chemical name: 2,4-diamino-5(4-chlorophenyl)-6-ethylpyrimidine
• Formula: C12 H13 Cl N4
• Calculated formula: C12 H13 Cl N4
• SMILES: n1c(nc(c(c1CC)c1ccc(cc1)Cl)N)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: 14.4471 ± 0.0018 Å
• b: 7.5774 ± 0.0007 Å
• c: 11.7526 ± 0.0015 Å
• α: 90°
• β: 107.279 ± 0.01°
• γ: 90°
• Cell volume: 1228.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1469
• Residual factor for significantly intense reflections: 0.131
• Weighted residual factors for significantly intense reflections: 0.3237
• Weighted residual factors for all reflections included in the refinement: 0.3333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes