Crystallographic and Conformational Analysis of [(Z)-2-ethoxy-6-[(2-hydroxyphenylamino)methylene]cyclohexa-2,4-dienone] |
| |
Authors: | Hande Petek Çiğdem Albayrak Mustafa Odabaşoğlu İsmet Şenel Orhan Büyükgüngör |
| |
Affiliation: | (1) Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, Kurupelit, 55139, Samsun, Turkey;(2) Department of Chemistry, Faculty of Arts and Sciences, Ondokuz Mayıs University, Kurupelit, 55139, Samsun, Turkey |
| |
Abstract: | 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 a = 21.2424(15) ?, b = 12.7696(9) ?, c = 9.3605(10) ?, Z = 8, V = 2539.1(4) ?3, D c = 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. |
| |
Keywords: | Crystal structure Schiff base AM1 Conformational analysis Bifurcated hydrogen bond |
本文献已被 SpringerLink 等数据库收录! |
|