Crystal structure and Hirshfeld surface analysis of (2E)-3-(3-bromo-4-fluorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one


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Sheshadri S. N. , ATİOĞLU Z., AKKURT M. , Veeraiah M. K. , QUAH C. K. , Kumar C. S. C. , ...More

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.74, pp.1063-1071, 2018 (Journal Indexed in ESCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 74
  • Publication Date: 2018
  • Doi Number: 10.1107/s2056989018009416
  • Title of Journal : ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Page Numbers: pp.1063-1071

Abstract

In the molecule of the title compound, C17H14BrFO3, the aromatic rings are tilted with respect to the enone bridge by 13.63 (14) and 4.27 (15)degrees, and form a dihedral angle 17.91 (17)degrees. In the crystal, centrosymmetrically related molecules are linked by pairs of C-H center dot center dot center dot O hydrogen bonds into dimeric units, forming rings of R-2(2)(14) graph-set motif. The dimers are further connected by weak CH center dot center dot center dot O hydrogen interactions, forming layers parallel to (10 (1) over bar). Hirshfeld surface analysis shows that van der Waals interactions constitute the major contribution to the intermolecular interactions, with H center dot center dot center dot H contacts accounting for 29.7% of the surface.