Table of Contents
Journal of Crystallography
Volume 2014 (2014), Article ID 938360, 5 pages
Research Article

Crystal Structure and Molecular Mechanics Modelling of 2-(4-Amino-3-benzyl-2-thioxo-2,3-dihydrothiazol-5-yl)benzoxazole

1Crystallography Laboratory, Physics Division, National Research Centre, Dokki, Giza 12622, Egypt
2Physics Department, Women’s College, Ain Shams University, Cairo 11757, Egypt

Received 28 November 2013; Revised 25 January 2014; Accepted 31 January 2014; Published 27 April 2014

Academic Editor: Lígia R. Gomes

Copyright © 2014 Ahmed F. Mabied et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


The crystal structure of the title compound, 2-(4-amino-3-benzyl-2-thioxo-2,3-dihydrothiazol-5-yl)benzoxazole, was determined. The crystal has P1 space group and triclinic system with unit cell parameters a = 5.174(3) Å, b = 6.411(6) Å, c = 12.369(10) Å, α = 86.021(4)°, β = 84.384(5)°, and γ = 77.191(5)°. The structure consists of benzoxazole group connected with benzyl via thiazole (attached with amino and thione). Benzoxazole and thiazole rings are almost planar (maximum deviation at C1, −0.013(3) Å, and C10, 0.0041(3) Å, resp.). The phenyl ring is nearly perpendicular to both thiazole and benzoxazole rings. A network of intermolecular hydrogen bonds and intermolecular interactions stabilizes the structure, forming parallel layers. The molecular geometry obtained using single crystal analysis is discussed along with results of the molecular mechanics modeling (MM), and the results showed the same cis conformation between benzoxazole nitrogen atom and the amino group.