Résumé:
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.
