Synthesis and crystal structure elucidation of 1-(4-fluorobenzyl)-2-(4-cyanophenyl)-1H-benzimidazole-5-carbonitrile

Ozbey S., KAYNAK F. B., GOKER H., KUS C.

JOURNAL OF CHEMICAL CRYSTALLOGRAPHY, vol.34, no.12, pp.851-858, 2004 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 34 Issue: 12
  • Publication Date: 2004
  • Doi Number: 10.1007/s10870-004-7718-0
  • Journal Name: JOURNAL OF CHEMICAL CRYSTALLOGRAPHY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.851-858
  • Hacettepe University Affiliated: Yes

Abstract

The synthesis and spectral identification of 1-(4-fluorobenzyl)-2-(4-cyanophenyl)-1H-benzimidazole-5-carbonitrile (1) have been reported. IR, H-1 NMR, and EI mass spectral analysis were used for its spectral identification. The structure of 1 was confirmed by X-ray crystallographic studies. Intramolecular hydrogen bond occurs between the imidazole nitrogen and one of hydrogen of the florobenzene. The crystal packing is governed by C-H...N intermolecular hydrogen bonds. The molecular structure observed in crystal and the optimised geometries at the HF level by doing semi-empirical and ab initio calculations were compared.