B. Lakshminarayana, T. N. M. Prasad, N. R. Sreenatha
Feb 6, 2018
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Journal
Journal of The Chinese Chemical Society
Abstract
The title compound (2-((6-chloropyridin-3-yl)methoxy)-5-bromophenyl) (4chlorophenyl) methanone was synthesized and characterized by spectroscopically (HRMS, IR and 1NMR) single crystal X-ray diffraction studies, molecular docking and Hirshfeld surface analysis. The title compound C19H12NO2Cl2Br crystallizes in the monoclinic space group with cell parameters a = 8.4160(8) Å, b = 17.191(3) Å, c =12.302(2) Å, α = 90°, β = 90.374(3)°, γ = 90°, V = 1774.7(5) Å3 and Z = 4. The pyridine ring and the phenyl ring bridged by the central phenyl ring are nearly coplanar. The docking analysis of the title compound is executed with anti-cancer target with hER-α protein. In addition to this Hirshfeld surface computational analysis was carried out. The major intercontacts contributing to the Hirshfeld surface are H...H, H...Cl, H...C and H...Br.