کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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5132079 | 1491477 | 2017 | 8 صفحه PDF | دانلود رایگان |
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, aâ¯=â¯30.1462(1) à , bâ¯=â¯5.8322(3) à , câ¯=â¯7.6783(4) à , Ãâ¯=â¯96.43(3)° and Zâ¯=â¯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-Hâ¦Ï interactions and the intermolecular contacts are quantified using Hirshfeld surfaces computational method. The major intercontacts contributing to the Hirshfeld surfaces are Hâ¦H, Oâ¦H and Câ¦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).
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Journal: Chemical Data Collections - Volumes 11â12, December 2017, Pages 131-138