Crystal structure and Hirshfeld surface analysis of (E)-3-(2-chlorophenyl)-1-(2,5-dichlorothiophen-3-yl)prop-2-en-1-one

Abstract

The mol­ecular structure of the title compound consists of a 2,5-di­chloro­thio­phene ring and a 2-chloro­phenyl ring linked via a prop-2-en-1-one spacer. The mol­ecule has an E configuration about the C=C bond and the carbonyl group is syn with respect to the C=C bond. In the crystal, the mol­ecules are linked along the a-axis direction through van der Waals forces and by face-to-face π-stacking between the thio­phene rings and between the benzene rings of neighbouring mol­ecules along the b axis into zigzag sheets lying parallel to the bc plane.

A comprehensive study on the photophysical and non-linear optical properties of thienyl-chalcone derivatives

“…Atomic Dipole Moment Corrected Hirshfeld (ADCH) 65 population can manifest the electron-donating and accepting abilities of substituents. In order to define the effects of para / ortho -Cl substituent for 3A25D2 and 3A25D4 , the entries in Table 5 contain the ADCH atomic charges ( q ADCH ) for 3A25D2 and 3A25D4 along with the q ADCH of ( E )-3-(2-chlorophenyl)-1-(2,5-dichlorothiophen-3-yl)prop-2-en-1-one ( 3C25D ) 66 (as a comparison), which was reported by Sanjeeva Murthy et al and further HAR-refined. Some consensuses can be summarized as follows.…”