Estudio estructural y supramolecular por medio de difraccion de rayos x y superficies de hirshfeld del compuesto ácido 2-(e)-((4-hidroxifenil) diazenil) benzoico

Abstract

The crystalline structure of 2-(E)-((4-hydroxyphenyl) diazenil) benzoic acid compound, was resolved by means of the intrinsic phase method using single-crystal X-ray diffraction data. It was find that the molecule crystallizes in the ortorombic crystalline system with Pbca space group. Within its unit cell there are four molecules per asymmetric unit, which are molecular conformers and form beta helix arrangement along [0 1 0] direction. Hirshfeld surface calculation was performed to determine the intermolecular interactions that contribute the most to crystalline packaging. It was possible to observe that the main contribution to the general surface is given by the contacts H…H (34.8%), followed by interactions O…H/H…O (27%) and C…H/H…C (18.6%). The energy interaction networks were calculated at a HF/3-2 level, allowing to quantify the high participation of dispersion interactions (-57.5 kJ/mol) in the formation of crystalline packaging. Keywords: crystallography, Hirshfeld surfaces, X ray, cell unit, intrinsic phase