4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoic acid: X-ray and DFT-calculated structure

Abstract

In the title compound, C11H7NO4, there is a dihedral angle of 45.80 (7)° between the planes of the benzene and maleimide rings. The presence of O - H⋯O hydrogen bonding and weak C - H⋯O inter-actions allows the formation of R33(19) edge-connected rings parallel to the (010) plane. Structural, spectroscopic and theoretical studies were carried out. Density functional theory (DFT) optimized structures at the B3LYP/6-311 G(d,p) and 6-31++G(d,p) levels are compared with the experimentally determined mol-ecular structure in the solid state. Additional IR and UV theoretical studies allowed the presence of functional groups and the transition bands of the system to be identified. © 2011 International Union of Crystallography.