X-ray powder diffraction data for a new thiophene chalcone obtained by a Claisen-Schmidt reaction

Abstract

Chalcones and their heterocyclic derivatives have gained considerable importance in recent years due to their wide range of pharmacological properties including anti-AIDS agents, anti-bacterial, anti-malarial, anti-inflammatory, anti-leishmanial, anti-oxidant, anti-cancer, anti-tuberculosis anti-microbial activity. These important compounds are conventionally synthesized by Claisen-Schmidt condensation reaction in which aldehyde reacted with acetophenone in the presence of aqueous alkaline bases. Hence the importance of characterizing new derivatives using different techniques both spectroscopic and diffractometric to know their molecular and crystalline structure, but also techniques that allow to study their biological properties to know their possible applications. X-ray powder diffraction is the technique most widely used for the identification of crystalline materials and hence the importance of reporting powder patterns in the Powder Diffraction File database. Therefore, the objective of this investigation is to obtain and reported good quality X-ray powder diffraction data (d-spacing and relative intensity of observed hkl reflections) of the new hetererocyclic chalcone derivative; (E)-3-(5-bromo thiophen-2-yl)-1-(2,5-dichlorothiophen-3-yl)-2-propen-1-one. This new compound was synthesized by Claisen-Schmidt condensation method among a series of thiophene derivative chalcones as potential anti-cancer and anti-microbial agents. The powder pattern was indexed in the monoclinic space group P21/n with unit cell parameters a= 4.0323(7) Å, b= 13.551(3) Å, c= 23.511(5) Å, β= 94.27(1), Z = 4, V= 1281.1(3) Å3, and figures of merit M20= 18.2 and F30= 47.6 (0.0143, 44). All measured lines were indexed and are consistent with the monoclinic space group.