Crystal structure and Hirshfeld surface analysis of (2E)-3-(2,4-di-chloro-phen-yl)-1-(2,5-di-chloro-thio-phen-3-yl)prop-2-en-1-one.

ABSTRACT: The mol-ecular structure of the title compound, C₁₃H₆Cl₄OS, consists of a 2,5-di-chloro-thio-phene ring and a 2,4-di-chloro-phenyl ring linked via a prop-2-en-1-one spacer. The dihedral angle between the 2,5-di-chloro-thio-phene ring and the 2,4-di-chloro-phenyl ring is 12.24?(15)°. The mol-ecule has an E configuration about the C=C bond and the carbonyl group is syn with respect to the C=C bond. The mol-ecular conformation is stabilized by intra-molecular C-H?Cl contacts, producing S(6) and S(5) ring motifs. In the crystal, the mol-ecules are linked along the a-axis direction through face-to-face ?-stacking between the thio-phene rings and the benzene rings of the mol-ecules in zigzag sheets lying parallel to the bc plane along the c axis. The inter-molecular inter-actions in the crystal packing were further analysed using Hirshfield surface analysis, which indicates that the most significant contacts are Cl?H/ H?Cl (20.8%), followed by Cl?Cl (18.7%), C?C (11.9%), Cl?S/S?Cl (10.9%), H?H (10.1%), C?H/H?C (9.3%) and O?H/H?O (7.6%).

SUBMITTER: Murthy TNS 

PROVIDER: S-EPMC6127697 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature