The crystal structure analysis of the C18H15N5O2S organic compound by X-ray diffraction method and its the quantum mechanical calculations

In this study, a single crystal which has pharmaceutically functionality elucidated its structure with a method X-ray diffraction. Having studied compound C18H15N5O2S, 3-[(4-{[(2-Methylphenyl)methylidene]amino}-5-thioxo-1,2,4-triazol-3-yl)methyl]-2(3H)-benzoxazolone, synthesized in the Research Laboratory of Gazi University Faculty of Pharmacy and data which needed to solve its structure were collected from STOE IPDS II diffractometer in Ondokuz Mayis University Faculty of Science Department of Physics Research Laboratory. Crystal data which is obtained from the analysis of data; C18H15N5O2S: prismatic and colorless a=18,0823 (13) Å, b=6,4623 (4) Å, c=15,1892 (11) Å, ß=100,821 (6)o monoclinic P21/c (No:14), M=365,42 a.k.b., V=1743,4 (2) Å3, Z=4, Dx=1,392 Mg m-3, T=296 K, ?(MoK?)= 0,71073 Å, ?= 0,21 mm-1, R= 0,042, wR= 0,110, S= 1,03, ??max= 0,21 e Å-3, ??min= -0.27 e Å-3. 1,2,4-Triazoles and their derivatives play important an role in medicinal, agricultural and industrial fields. In medicine, They can be used as antimicrobial, antitubercular, anti-inflammatory and analgesics. In another stage of our work is Semi-Empirical method (AM1) approach and Quantum mechanical calculations. In this method, with AM1 approach were obtained significant data which has molecule defining, like, electronic parameters of a molecule namely HOMO-LUMO energies, molecular orbital coefficients, electronic energies, bond energy, charge density, dipole moment, bond lengths, and bond angles and the results of X-rays structure analysis and these data were compared.