Structure of 2-[(4-cyanophenyl)methylene]-1,3-dithiole-4,5-dicarboxylic acid, dimethyl ester

Abstract

Abstract.C15H11NO4S2, Mr = 333.39, triclinic, P1, a =20.611(7), b=9.452(5), c=7.856(4) A, a---98.52 (3), /3 = 96.05 (2), 9' = 93.0 (3) °, V = 1502 (2) ]k 3, Z = 4, Dx = 1.475 g cm-3, a(Mo Ka) = 0.7107 A, /z = 3.55 cm-1, F(000) = 688, T = 293 K, R=0.051 (wR=0.059) for 3388 reflections. The asymmetric unit contains two independent molecules which have a similar conformation. The dithiole ring is planar in both molecules and makes an angle with the phenyl ring of 2. I and 0.6 °, respectively. Thus the methylene-l,3-dithiole unit (electron donor) has a maximum zr overlap with the phenyl ring, that bears a p-cyano group (electron acceptor). In both molecules the methyl esters are planar: one is almost parallel to the dithiole ring (angles of 9.8 and 8.5 °, respectively) and the other makes angles of 54.2 and 63.8 ° , respectively.Experimental.