N. E. Zhukhlistova, G. Tishchenko
2001
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Journal
Crystallography Reports
Abstract
The structure of a new crystalline modification (II) of 4-amino-5-ethoxymethyl-1,2-dimethylpyrimidinium iodide, C9H16IN3O, the major product of methylation of 4-amino-5-ethoxymethyl-2-methylpyrimidine has been determined. The lattice parameters are a = 6.528(4) Å, b = 15.325(7) Å, c = 12.653(6) Å, γ = 97.57(50)°, sp. gr. P21/b, Z = 4, R = 0.0348 (over 1480 independent reflections). The molecule is planar. Its pyrimidine ring has the 2,5-diene structure and shows a weak tendency to adopt the C(2)-sofa conformation. Molecules in the crystal structure are linked into centrosymmetric dimers by N(8)-H⋯N(3) hydrogen bonds. These dimers, in turn, are linked into a three-dimensional framework by I−-ions. The structure of modification II is compared with the structures of other 4-aminopyrimidines.