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, cilt.34, ss.851-858, 2004 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 34 Konu: 12
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1007/s10870-004-7718-0
  • Dergi Adı: JOURNAL OF CHEMICAL CRYSTALLOGRAPHY
  • Sayfa Sayıları: ss.851-858

Özet

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.