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

The crystal structure of 4'-cyanobenzo-15-crown-5 is determined by X-ray di ffraction, The crystallographic parameters of single crystals are as follow s: a = 40.479(6) Angstrom, b = 8.821(2) Angstrom, c = 8.484(2) Angstrom, be ta = 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 ref ined by the least-squares procedure to R = 0.068. The conformation of the m acrocycle 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".