X-Ray crystal structures of 1,2,4,5-tetra-azacyclohexanes: molecular dimensions for examples of three out of the four conformations existing in solution

Abstract

The 1,4-dimethyl-2,5-dibenzyl monocycle (2), the unsaturated tricycle (3), and the saturated tricycle (4) exist in the crystal in the aeae, ae₃, and e₄ conformations, respectively. The conformation behaviour is compared with that in solution and the molecular dimensions with those of similar compounds. The conformations deduced by n.m.r. spectroscopy for solutions are generally those found for the crystals.