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


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Atioglu Z., Bindya S., AKKURT M. , Kumar C. S. C.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, cilt.75, ss.146-153, 2019 (ESCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 75
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1107/s2056989018018418
  • Dergi Adı: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Sayfa Sayıları: ss.146-153

Özet

In the title compound, C15H10BrFO, the molecular structure consists of a 3-bromophenyl ring and a 4-fluorophenyl ring linked via a prop-2-en-1-one spacer. The 3-bromophenyl and 4-fluorophenyl rings make a dihedral angle of 48.90 (15)degrees. The molecule has an E configuration about the C=C bond and the carbonyl group is syn with respect to the C=C bond. In the crystal, molecules are linked by C-H center dot center dot center dot pi interactions between the bromophenyl and fluorophenyl rings of molecules, resulting in a two-dimensional layered structure parallel to the ab plane. The molecular packing is stabilized by weak Br center dot center dot center dot H and F center dot center dot center dot H contacts, one of which is on the one side of each layer, and the second is on the other. The intermolecular interactions in the crystal packing were further analysed using Hirshfeld surface analysis, which indicates that the most significant contacts are Cl center dot center dot center dot H/H center dot center dot center dot Cl (20.8%), followed by C center dot center dot center dot H/H center dot center dot center dot C (31.1%), H center dot center dot center dot H (21.7%), Br center dot center dot center dot H/H center dot center dot center dot Br (14.2%), F center dot center dot center dot H/H center dot center dot center dot F (9.8%), O center dot center dot center dot H/ H center dot center dot center dot O (9.7%).