Crystal structure, spectroscopic study, molecular modeling, and in vitro antimicrobial activity testing of 2,2′-thiobis[4,6-diphenylpyridine-3-carbonitrile]

The molecular and crystal structures of the title compound have been determined. The crystals are monoclinic:P21/n (14), a=11.072(2), b=14.556(2), c=17.569(3)Å, β=97.85(1)°. Vc=2805Å3, Z=4, Dx=1.285 Mg m-3, Mo Kα(λ=0.71069 Å). The molecule adopts a twisted conformation in which the relative orientations of the pyridine nitrogen atoms N101 and N201 with respect to the C-S-C angle are N101-inside. The AM1 and PM3 semiempirical calculations performed agree with the crystal structure. Mass and spectral data (ir. uv,1H and13C nmr) are also reported. The in vitro tests indicate absence of antimicrobial activity. © 1994 Plenum Publishing Corporation.