Spectral studies, crystal structure, molecular docking and Hirshfeld surfaces computational studies of 3-(3-Bromophenyl)-5-(4- methoxyphenyl) isoxazole

Abstract

Abstract The title compound 3-(3-Bromophenyl)-5-(4-methoxyphenyl) isoxazole was characterized by spectral studies (HRMS, IR, 1H NMR and 13C NMR), single crystal X-ray diffraction studies, molecular docking and Hirshfeld surface analysis. The molecule, C16H12BrNO2 crystallizes in Monoclinic lattice with space group P21/c with cell dimensions, a = 30.1462(1) A, b = 5.8322(3) A, c = 7.6783(4) A, s = 96.43(3)° and Z = 4. The isoxazole ring makes a dihedral angle of 24.97° with phenyl ring while the dihedral angle between isoxazole ring and bromopheny is 25.48°. The crystal structure is stabilized with C—H…π interactions and the intermolecular contacts are quantified using Hirshfeld surfaces computational method. The major intercontacts contributing to the Hirshfeld surfaces are H…H, O…H and C…H. In addition, the docking analysis of the title compound is executed with antibacterial target (FabH), antifungal target (Kre2p/Mnt1p) and anticancer target (FGFR1 Kinase).