Crystal Structure, Spectroscopy, SEM Analysis, and Computational Studies of N -(1,3-Dioxoisoindolin-2yl)benzamide

Abstract

The compound N -(1,3-dioxoisoindolin-2yl)benzamide, C 15 H 10 N 2 O 3 , was prepared by the heating of an ethanolic solution of 2-hydroxy-1 H -isoindole-1,3(2 H )-dione and 4-chloroaniline. The product was characterised using a combination of IR spectroscopy, SEM, and single crystal X-ray diffraction techniques. In addition to the experimental analysis, theoretical calculations were used to investigate the crystal structure in order to compare experimental and theoretical values. The X-ray diffraction analysis shows that the compound crystallises in the monoclinic space group P 2 1 / c with the geometric parameters of a = 13.5324 ( 11 ) Å , b = 9.8982 ( 8 ) Å , c = 9.7080 ( 8 ) Å , and β = 95.425 ( 6 ) °. The crystal structure is held together by a network of N-H⋯O hydrogen bonds involving the carboxamide group.