Crystal Structure and Conformational Analysis of 4-[(p-N,N-Dimethylamino) benzylidene]-2-(3,5-dinitrophenyl)oxazole-5-one


SEVİNÇEK R., Ozturk G., AYGÜN M., Yavuz Ergun M. Y., ALP S., BÜYÜKGÜNGÖR O.

SPECTROSCOPY LETTERS, vol.42, no.1, pp.1-6, 2009 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 42 Issue: 1
  • Publication Date: 2009
  • Doi Number: 10.1080/00387010802428708
  • Journal Name: SPECTROSCOPY LETTERS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1-6
  • Keywords: azlactones, conformational analysis, crystal structure
  • Dokuz Eylül University Affiliated: Yes

Abstract

An azlactone derivative, 4-[(p-N,N-dimethylamino)benzylidene]-2-(3,5-dinitrophenyl)oxazol-5-one (DNPO), C18H14N4O6, has been synthesized, and its crystal structure has been investigated by single crystal X-ray analysis and ab initio method. DNPO is monoclinic, with a=9.3628(4), b=13.5148(9), c=13.7701(6), =92.921(4), Z=4, Dx=1.46g/cm3, (MoK)=0.112mm-1, and space group P 121/c1. The whole molecule is almost planar. The crystal structure is stabilized by C-HN type intramolecular, C-HO type intermolecular interactions. To determine the flexibility of DNPO, the selected torsion angle is varied from-180 to 180 in steps of 10, and the molecular energy profile is calculated and analyzed.