Table of Contents
Journal of Crystallography
Volume 2014 (2014), Article ID 179671, 6 pages
Research Article

Crystallographic and Computational Study of Purine: Caffeine Derivative

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

Received 30 November 2013; Accepted 12 February 2014; Published 30 March 2014

Academic Editor: Mehmet Akkurt

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 substituted purine derivative, 8-(3-butyl-4-phenyl-2,3-dihydrothiazol-2-ylidene)hydrazino-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-diones, caffeine derivative, has been determined. It crystallized in monoclinic system and space group P21/c with unit cell parameters a = 15.2634 (9), b = 13.4692 (9), c = 11.9761 (7) Å, and β = 108.825 (3)°. Although each constituting moiety of the structure individually is planar, nonplanar configuration for the whole molecule was noticed. Molecular mechanics computations indicated the same nonplanar feature of the whole molecule. A network of intermolecular hydrogen bonds contacts and π interactions stabilized the structure.