2,4-Dibromo-3-methoxy-6-nitrobenzaldeyde: effect of substituents on ring geometry

ABSTRACT

In the title compound, C(8)H(5)Br(2)NO(4), the endocyclic angles of the ring deviate significantly from the ideal value of 120 degrees. The substituents deviate from the plane of the ring, with large twist angles for the aldehyde, nitro and methoxy groups. The geometry of the molecule in the crystal is compared with that of the isolated molecule, as given by a self-consistent field molecular-orbital Hartree-Fock calculation. Only weak hydrogen bonds of the C-H.Br and C-H.O types are present in the crystal structure.