3D energy frameworks of a potential nutraceutical

Madan Kumar, S. and Lakshminarayana, B. N. and Nagaraju, S. and Sushma and Ananda, S. and Manjunath, B. C. and Lokanath, N. K. and Byrappa, K. (2018) 3D energy frameworks of a potential nutraceutical. Journal of Molecular Structure, 1173. 300 - 306. ISSN 0022-2860

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Official URL: https://doi.org/10.1016/j.molstruc.2018.06.083


A new stilbene derivative (potential neutraceutical), 1,3-dimethoxy-5-(4-((4-nitrobenzyl)oxy)styryl)benzene (STL) was synthesized, characterized by spectroscopy (1H, 13C NMR and LC-MS) and single crystal X-ray diffraction method. The compound crystallizes in the monoclinic crystal system (space group P21∖c) with unit cell dimensions a = 32.6130(12) Å, b = 7.1894(3) Å, c = 16.7673(6) Å, β = 92.539(3) °, Z = 4, and V = 3927.5(3) Å3. The asymmetric unit consists of two title molecules (A∖B) and the intramolecular hydrogen bonds of the type CH⋯O (A∖B: S(5) ring motif) are observed. The crystal structure is stabilized with CH⋯O (A∖B: C9 chains) intermolecular hydrogen bonds and short contacts of the type CH … π (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⋯H, O⋯H and C⋯H (A∖B). The favourable contacts responsible for crystal packing (A∖B) are H⋯H, C⋯H, O⋯H and C⋯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.

Item Type: Article
Uncontrolled Keywords: Stilbene, Crystal structure, Hydrogen bond, Hirshfeld surfaces, Enrichment ratio (), 3D energy frameworks
Subjects: C Chemical Science > Chemistry
Divisions: Department of > Chemistry
Depositing User: Manjula P Library Assistant
Date Deposited: 02 Jul 2019 09:45
Last Modified: 02 Jul 2019 09:45
URI: http://eprints.uni-mysore.ac.in/id/eprint/4261

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