Journal of Chemical Crystallography

, Volume 38, Issue 12, pp 901–905

Crystallographic and Conformational Analysis of [(Z)-2-ethoxy-6-[(2-hydroxyphenylamino)methylene]cyclohexa-2,4-dienone]

  • Hande Petek
  • Çiğdem Albayrak
  • Mustafa Odabaşoğlu
  • İsmet Şenel
  • Orhan Büyükgüngör
Original Paper

DOI: 10.1007/s10870-008-9402-2

Cite this article as:
Petek, H., Albayrak, Ç., Odabaşoğlu, M. et al. J Chem Crystallogr (2008) 38: 901. doi:10.1007/s10870-008-9402-2

Abstract

The single crystal X-ray diffraction analysis of the title compound, C15H15NO3, shows that the structure is adopted to its NH tautomeric form and crystallizes in the orthorhombic space group P bcn with = 21.2424(15) Å, b = 12.7696(9) Å, c = 9.3605(10) Å, Z = 8, V = 2539.1(4) Å3, Dc = 1.346 g/cm3. The molecular conformation in the crystal is stabilized by an intramolecular H-bond and the crystal structure is stabilized by the bifurcated O–H···O type intermolecular H-bonds. In order to understand the effects on conformational flexibility of the title molecule, molecular energy profile was calculated as a function of the selected torsion angle by means of AM1 semi-empirical method.

Index Abstract

Molecular and crystal structure of [(Z)-2-ethoxy-6-[(2-hydroxyphenylamino)methylene]cyclohexa-2,4-dienone], C15H15NO3, have been determined by single crystal X-ray diffraction study, and conformational analysis of the title molecule with respect to the selected torsion angle has been achieved by AM1 semi-empirical calculations. https://static-content.springer.com/image/art%3A10.1007%2Fs10870-008-9402-2/MediaObjects/10870_2008_9402_Figa_HTML.gif

Keywords

Crystal structureSchiff baseAM1Conformational analysisBifurcated hydrogen bond

Copyright information

© Springer Science+Business Media, LLC 2008

Authors and Affiliations

  • Hande Petek
    • 1
  • Çiğdem Albayrak
    • 2
  • Mustafa Odabaşoğlu
    • 2
  • İsmet Şenel
    • 1
  • Orhan Büyükgüngör
    • 1
  1. 1.Department of Physics, Faculty of Arts and SciencesOndokuz Mayıs UniversityKurupelitTurkey
  2. 2.Department of Chemistry, Faculty of Arts and SciencesOndokuz Mayıs UniversityKurupelitTurkey