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

Ozbey S., KAYNAK F. B., GÖKER A. H., Kus C.

JOURNAL OF CHEMICAL CRYSTALLOGRAPHY, cilt.34, sa.12, ss.851-858, 2004 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 34 Sayı: 12
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1007/s10870-004-7718-0
  • Dergi Adı: JOURNAL OF CHEMICAL CRYSTALLOGRAPHY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.851-858
  • Anahtar Kelimeler: benzimidazole derivative, synthesis, X-ray structure, theoretical calculations, BENZIMIDAZOLES
  • Ankara Üniversitesi Adresli: Evet

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.