Crystal structure and Hirshfeld surface analysis of a bromo-chalcone: (E )-1-(3-bromo-phen-yl)-3-(2,6-di-chloro-phen-yl)prop-2-en-1-one

Acta Crystallographica. Section E, Crystallographic Communications
S BindyaMd Abu Raihan

Abstract

In the title chalcone derivative, C15H9BrCl2O, the aryl rings are inclined to each by 14.49 (17)°, and the configuration about the C=C bond is E. There is a short intra-molecular C-H⋯Cl contact present resulting in the formation of an S(6) ring motif. In the crystal, the shortest inter-molecular contacts are Cl⋯O contacts [3.173 (3) Å] that link the mol-ecules to form a 21 helix propagating along the b-axis direction. The helices stack up the short crystallographic a axis, and are linked by offset π-π inter-actions [inter-centroid distance = 3.983 (1) Å], forming layers lying parallel to the ab plane. A qu-anti-fication of the inter-molecular contacts in the crystal were estimated using Hirshfeld surface analysis and two-dimensional fingerprint plots.

References

Dec 25, 2007·Acta Crystallographica. Section A, Foundations of Crystallography·George M Sheldrick
Jan 26, 2008·Chemical Communications : Chem Comm·Joshua J McKinnonMark A Spackman
Jan 28, 2009·Acta Crystallographica. Section D, Biological Crystallography·Anthony L Spek
May 27, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Chandraju Sadolalu Chidan KumarChing Kheng Quah
Apr 7, 2016·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Colin R GroomSuzanna C Ward

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