Information card for entry 2201437

Structure parameters

• Common name: pyrimethamine
• Formula: C12 H13 Cl N4
• Calculated formula: C12 H13 Cl N4
• SMILES: Clc1ccc(c2c(nc(nc2CC)N)N)cc1
• Title of publication: Hydrogen-bonded supramolecular ribbons in the antifolate drug pyrimethamine
• Authors of publication: Sethuraman, Velusamy; Thomas Muthiah, Packianathan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o817 - o818
• a: 9.5854 ± 0.0015 Å
• b: 10.8061 ± 0.0017 Å
• c: 12.484 ± 0.002 Å
• α: 79.059 ± 0.013°
• β: 89.44 ± 0.015°
• γ: 82.372 ± 0.014°
• Cell volume: 1258.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes