Crystal structures of pure 3-(4-bromo-2-chlorophenyl)-1-(pyridin-4-yl) benzo [4, 5] imidazo [1, 2-d][1, 2, 4] triazin-4 (3H)-one and contaminated with 3-(4-bromophenyl)-1 …

Abstract

The side product of the cyclocondensation reaction between ethyl benzimidazole-2-carboxylate and the nitrile imine of the corresponding hydrazonyl chloride, C20H11BrClN5O, crystallized in two crystal forms. Form (1) is a co-crystal of the target compound (without any chlorine substituent) and a side product containing a Cl atom in position 2 of the bromophenyl group, C20H12BrN5O·0.143C20H11BrClN5O. (2) contains the pure side product. The slightly different conformation of the ring systems leads to a different packing of (1) and (2), but both crystal structures are dominated by π–π interactions.