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) Angstrom, b = 8.821(2) Angstrom, c = 8.484(2) Angstrom, beta = 93.94(2)degrees, V= 3022.2 Angstrom(3), Z = 8, d(calcd) = 1.27 g/cm(3), and space groupC2/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. (C) 2000 MAIK "Nauka/Interperiodica".