Molecular and crystal structure of 4′-cyanobenzo-15-crown-5

The crystal structure of 4′-cyanobenzo-15-crown-5 is determined by X-ray diffraction. The crystallographic parameters of single crystals are as follows: a = 40.479(6) A, b = 8.821(2) A, c = 8.484(2) A, β = 93.94(2)°, V = 3022.2 A3, Z = 8, dcalcd = 1.27 g/cm3, and space group C2/c. The structure is solved by the direct method and refined by the least-squares procedure to R = 0.068. The conformation of the macrocycle in 4′-cyano-B15C5 is described by the a-a-g−-a-a-g-g−-a-a-g-a-g-a-a-s sequence of torsion angles.