Etude structurale, vibrationnelle et thermique d’un nouveau composé organique, le C18H20O3N4S

Abstract

The crystal structure of ethyl 2-{[4-ethyl-5-(quinolin-8-yloxymethyl)-4H-1,2,4-triazol-3- yl]sulfanyl}acetate, with chemical formula C 18 H 20 O 3 N 4 S, has been determined using Xray diffraction data. We also determined the structure using theoretical calculations to establish the configuration, stereochemistry and stable conformation of the molecule. The compound crystallizes in the monoclinic system with space group and cell parameters: a = 4.0880 (3) Å, b = 21.2246 (15) Å, c = 10.2037 (7) Å, β = 99.407 (3) °, V = 873.43 (11) Å3. Reflections with I> 2σ (I) are used in the refinement. The crystal structure refined to R=0.03. Theoretical calculations achieved using the Hartree-Fock (HF) approximation and DFT (B3LYP) with 6-31G (d, p) and 6-311 (d, p) basis sets. The theoretical results are in good agreement with experimental ones. A thermal analysis was carried out to check the stability of the structure and to ensure the quality of the recorded data. The dynamic density maps are shown by multipolar refinement model. Electron density analysis allowed to obtain the value and orientation of the dipole moment in the molecule.