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

ABSTRACT: In the title chalcone-thio-phene derivative, C13H6Cl3FOS, the aromatic rings are inclined to one another by 12.9?(2)°, and the thio-phene ring is affected by ?-conjugation. In the crystal, mol-ecules are linked by C-H?F hydrogen bonds, forming an R22(8) ring motif. A Hirshfeld surface analysis was conducted to verify the contribution of the different inter-molecular inter-actions. The shape-index surface clearly shows that the two sides of the mol-ecules are involved in the same contacts with neighbouring mol-ecules and the curvedness plots show flat surface patches characteristic of planar stacking.

SUBMITTER: Sanjeeva Murthy TN

PROVIDER: S-EPMC6073002 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature

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

Sanjeeva Murthy T N TN Naveen S S Chidan Kumar C S CS Veeraiah M K MK Quah Ching Kheng CK Siddaraju B P BP Warad Ismail I

Acta crystallographica. Section E, Crystallographic communications 20180724 Pt 8

In the title chalcone-thio-phene derivative, C13H6Cl3FOS, the aromatic rings are inclined to one another by 12.9 (2)°, and the thio-phene ring is affected by π-conjugation. In the crystal, mol-ecules are linked by C-H⋯F hydrogen bonds, forming an R22(8) ring motif. A Hirshfeld surface analysis was conducted to verify the contribution of the different inter-molecular inter-actions. The shape-index surface clearly shows that the two sid ...[more]

PMID: 30116578

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