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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.

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 ?-? 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.

SUBMITTER: Bindya S

PROVIDER: S-EPMC6362637 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature

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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.

Bindya S S Chidan Kumar C S CS Naveen S S Siddaraju B P BP Quah Ching Kheng CK Raihan Md Abu MA

Acta crystallographica. Section E, Crystallographic communications 20190125 Pt 2

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 s ...[more]

PMID: 30800464

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