Table of Contents
Journal of Crystallography
Volume 2014 (2014), Article ID 585282, 8 pages
http://dx.doi.org/10.1155/2014/585282
Research Article

Quantitative Crystal Structure Analysis of (E)-1-[(2-Chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine

1Indian Institute of Science Education and Research Bhopal, Bhopal 462066, India
2National Research Centre for Grapes, Pune 412307, India

Received 8 January 2014; Accepted 5 March 2014; Published 15 June 2014

Academic Editor: Mehmet Akkurt

Copyright © 2014 Dhananjay Dey 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.

Abstract

The crystal structure of a biologically active (E)-1-[(2-chloro-1,3-thiazol-5-yl)methyl)]-3-methyl-2-nitroguanidine with molecular formula C6H8N5O2ClS has been investigated based on the molecular conformation and the supramolecular packing in terms of intermolecular interactions involving N–HO, N–HN, and C–HO–N (nitro group), C–HN (thiazol) hydrogen bonds, offset ππ stacking, C–Hπ and N(–NO2)C=N intermolecular interactions. Furthermore, a short C–ClO–N contact is also present which contributes towards the crystal packing. The lattice energy of the title compound has been calculated using the PIXEL approach (the Coulomb-London-Pauli (CLP) model) and compared with periodic calculations performed using CRYSTAL09. In addition, Hirshfeld surface analysis and fingerprint plots provide a platform for the evaluation of the contribution of different intermolecular interactions towards the packing behaviour.