3D energy frameworks of a potential nutraceutical

A new stilbene derivative (potential neutraceutical), 1,3-dimethoxy-5-(4-((4-nitrobenzyl)oxy)styryl) benzene (STL) was synthesized, characterized by spectroscopy (H-1, C-13 NMR and LC-MS) and single crystal X-ray diffraction method. The compound crystallizes in the monoclinic crystal system (space group P2(1\c)) with unit cell dimensions a = 32.6130(12) angstrom, b = 7.1894(3) angstrom, c = 16.7673(6) angstrom, beta = 92.539(3)degrees, Z=4, and V= 3927.5(3) angstrom(3). The asymmetric unit consists of two title molecules (A\B) and the intramolecular hydrogen bonds of the type C-H center dot center dot center dot O (A\B: S(5) ring motif) are observed. The crystal structure is stabilized with C-H center dot center dot center dot O(A\B: C9 chains) intermolecular hydrogen bonds and short contacts of the type C-H center dot center dot center dot pi (A\B). The intercontacts in the crystal packing were analyzed using Hirshfeld surfaces method using 2D finger print plots and enrichment ratio (E). The major intercontact contributing to the Hirshfeld surfaces are found to be from H center dot center dot center dot H, O center dot center dot center dot H and C center dot center dot center dot H (A\B). The favourable contacts responsible for crystal packing (A\B) are H center dot center dot center dot H, O center dot center dot center dot H and C center dot center dot center dot C confirmed with E values. In addition, the 3D -topology of the crystal packing is analyzed and visualized. The dispersion energy framework contribution is greater than the electrostatic energy frameworks. (C) 2018 Elsevier B.V. All rights reserved.