X-Ray Studies of Cyanophenyl Pyrimidines Part II The Crystal and Molecular Structure of 5-(4-Ethylcyclohexyl)-2-(4-Cyanophenyl)Pyrimidine

Abstract

The crystal and molecular structure of 5-(4-ethylcyclohexyl)-2-(4-cyanophenyl)pyrimidine (ECCPP), C₁₉H₁₈N₃, has been determined at room temperature by means of direct methods. The crystals belong to the monoclinic space group P2₁/n, a = 15.959(2), b = 33.469(3), c = 6.210(3) Å β = 90.335(7)° with 8 molecules in the unit cell. Refinement converged to an R value of 0.086. One of the two independent molecules in the unit cell exhibits disorder in the cyclohexane ring. The molecules extend roughly in the [010] direction and form a rather complicated structure in which dipolar interactions play a role.