X-RAY CRYSTAL-STRUCTURE AND COMPUTER MODELING OF 1,2,3-TRIS(4-QUINOLYL)CYCLOPROPANE

The structure of a newly synthesised solvated compound, 1,2,3-tris(4-q uinolyl)cyclopropane, C30H21N3, has been analysed by X-ray diffraction (monoclinic, space group C2/c, a = 26.194(4) Angstrom, b = 7.912(2) A ngstrom, c = 23.830(4) Angstrom, beta = 96.11(3)degrees, Z = 8, V = 49 10.6(3) Angstrom(3)). Its structure was partly solved by direct method s and refined by molecular dynamic and least squares procedures on 281 6 reflections to final R = 0.053. The general features of the trans co nformation of quinoline rings obtained by molecular modelling is in ag reement with the X-ray model. However. it fails to predit the orientat ions of quinoline planes and the C-C-C angles connecting the quinoline rings to the cyclopropane group, Presence of solvent molecules, still not clearly identified, and others factors inducing these discrepanci es are discussed.