Crystal and molecular structure of indolizine derivative C22H12O2NBr

The crystal structure of indolizine derivative C22H12O2NBr (1) is studied using X-ray diffraction. The crystals are monoclinic, a = 12.888(3), b = 8.6250(2), c = 15.479(3)Å, β = 101.6(3)°, V = 1685.5(6) Å3, Z = 4, space group P21/c and R = 0.0722 for 1292 reflections with I > 2σ(I). Single-crystal X-ray diffraction analysis reveals that the molecule 1 is monomeric and contains four six-membered rings and one five-membered ring. The fused four rings are in the same plane, giving rise to conjugative effect. Hydrogen bonds link the monomers into double chain. Short ring interactions with intrañhain π-π stacking are observed (distance between ring centroids is 3.85 Å, and the dihedral angle between their planes is −8.7°). The data of IR spectroscopy confirm the formation of the structure.