Structural features of 7-methoxy-5-methy1-2-(pyridin-3-y1)-11,12-dihydro-5,11-methano[1,2,4]triazolo[1,5-c][1,3,5]benzoxadiazocine: Experimental and theoretical (HF and DFT) studies, surface properties (MEP, Hirshfeld)

Abstract

he molecular structure of7-methoxy-5-methyl-2-(pyridin-3-yl)-11,12-dihydro-5,11-methano[1,2,4]tri-azolo[1,5-c][1,3,5]benzoxadiazocine that formulated as (C18H17N5O2) was determined by single-crystal X-ray diffraction and FT-IR spectroscopy. The crystal structure is triclinic, space group P-1 with parametersa¼10.0175(7) Å, b¼9.9702(6) Å, c¼17.5941(10) Å,a¼96.546(5) ,b¼106.069(5) ,g¼97.178(5) ,V¼1654.87(19) Å3,Z¼4. Theoretical calculations have been carried out by using Hartree-Fock (HF) andDensity Functional Theory (DFT) methods. The vibrational frequencies were calculated by using HF/6-31G(d,p) and DFT/B3LYP/6-31G(d,p) basis sets in ground state. The calculated structural parameters(bond lengths, bond angles, torsion angles) and vibrational assignments were compared with theirexperimental data. Molecular Electrostatic Potential (MEP) map of the compound was obtained by usingthe optimized structures. Furthermore, the frontier molecular orbitals have been created for the com-pound. Crystal Explorer program was used to determine remarkable interactions in the crystal.