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  • Title: 4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoic acid: X-ray and DFT-calculated structure.
    Author: Moreno-Fuquen R, Tenorio JC, Ellena J, De Simone CA, Ribeiro L.
    Journal: Acta Crystallogr C; 2011 Feb; 67(Pt 2):o67-70. PubMed ID: 21285505.
    Abstract:
    In the title compound, C(11)H(7)NO(4), 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 interactions allows the formation of R(3)(3)(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 molecular 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.
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