Aromatic Systems with 10? Electrons Derived from 3a-Azapentalene. Part 40. Studies on the 1,2,4-Triazolotriazole Series

Article abstract of DOI:10.1246/bcsj.58.735

The synthesis, structure, and reactivity of several 1,2,4-triazolo<4,3-b><1,2,4>triazole derivatives have been studied.Structures have been established throughout a careful carbon-13 NMR study, and for the most unusual one (inner salt of 2-methyl-3-methylthio-6-phenyl-7H-1,2,4-triazolo<4,3-b><1,2,4>triazolium hydroxide) by X-ray crystallography: the space group is P21/c, the cell constants are a=12.6939(5), b=16.0936(6), c=12.0239(5) and β=107.247(3) deg and Z=8.The S-methyl group is directed towards the fusion of the five-membered rings at +/-syn conformations.Theazapentalene moieties have the first atoms of the substituents on its plane and the 6-phenyl rings make an angle of -26.7 and -4.3 deg with it, in the two independent molecules respectively.