Synthesis and Crystal Structure of 1-Propionyl-3,6-bis (4-trifluoromethyl-phenyl)-1,4-dihydro-1,2,4,5-tetrazine

Abstract  

1-Propionyl-3,6-bis(4-trifluoromethyl-phenyl)-1,4-dihydro-1,2,4,5-tetrazine was prepared and its structure was determined by X-ray diffraction. Crystallization occurs in the monoclinic space group P2₁/c with a = 9.570 (2) ?, b = 12.273 (2) ?, c = 16.641 (3) ?; β = 103.75 (1)°; and Z = 4. The structure was solved by direct methods and refined to an R value of 0.0318. The central six-membered ring of the title compound has a boat conformation and is not homoaromatic.