THE CRYSTAL STRUCTURE OF 2-(4'-AMINO-5'AMINO PYRIMIDY) -2-PENTENE-4-ONE.
Physical sciences research papers, (revised ed.),
AIR FORCE CAMBRIDGE RESEARCH LABS L G HANSCOM FIELD MASS
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2-4-Amino-5-amino pyrimidyl -2-pentene-4-one is an aminopyrimidine derivative with a side chain of seven atoms ortho to the amino group. The compound crystallizes in the monoclinic space group, P21c. The unit-cell dimensions are a 7.024, b 12.42, c 12.28 A, beta108.4 degrees. Patterson map superpositions and Fourier syntheses led to a trial structure. This structure refined to an R index of 12.8 by Fourier and least-squares techniques. 1005 independent reflections were used. The molecule lies in two planes, one containing the ring and the other containing the side chain. The atoms in the pyrimidine ring have small but significant deviations from the least-squares plane passed through the ring. The packing is characterized by an extensive network of hydrogen bonds. Each molecule participates in four hydrogen bonds between amino nitrogen atoms and neighboring ring nitrogen atoms, and two hydrogen bonds between the side chain nitrogen atom and the oxygen atom. The latter bonds appear to be bifurcated intra- and inter-molecular hydrogen bonds. Author