CRYSTAL-STRUCTURE, SPECTROSCOPIC STUDY, MOLECULAR MODELING, AND IN-VITRO ANTIMICROBIAL ACTIVITY TESTING OF 2,2'-THIOBIS[4,6-DIPHENYLPYROIDINE-3-CARBONITRILE]

The molecular and crystal structures of the title compound have been d etermined. The crystals are monoclinic: P2(1)/n (14), a = 11.072(2), b = 14.556(2), c = 17.569(3) angstrom, beta = 97.85(1)-degrees, V(c) = 2805 angstrom3, Z = 4, D(x) = 1.285 Mg m-3, MoKalpha(lambda = 0.71069 angstrom). The molecule adopts a twisted conformation in which the rel ative orientations of the pyridine nitrogen atoms N101 and N201 with r espect to the C-S-C angle are N101-inside, N201-inside. The AM1 and PM 3 semiempirical calculations performed agree with the crystal structur e. Mass and spectral data (ir, uv, H-1 and C-13 nmr) are also reported . The in vitro tests indicate absence of antimicrobial activity.