Table of Contents
Journal of Crystallography
Volume 2014 (2014), Article ID 179671, 6 pages
http://dx.doi.org/10.1155/2014/179671
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.

Linked References

  1. H. Ashihara, A. M. Monteiro, F. M. Gillies, and A. Crozier, “Biosynthesis of caffeine in leaves of coffee,” Plant Physiology, vol. 111, no. 3, pp. 747–753, 1996. View at Google Scholar · View at Scopus
  2. S. M. Rida, F. A. Ashour, S. A. M. El-Hawash, M. M. El-Semary, and M. H. Badr, “Synthesis of some novel substituted purine derivatives as potential anticancer, anti-HIV-1 and antimicrobial agents,” Archiv der Pharmazie, vol. 340, no. 4, pp. 185–194, 2007. View at Publisher · View at Google Scholar · View at Scopus
  3. A. Leach, Molecular Modelling: Principles and Applications, Prentice Hall, 2nd edition, 2001.
  4. N. L. Allinger, “Conformational analysis. 130. MM2. A hydrocarbon force field utilizing V1 and V2 torsional terms,” Journal of the American Chemical Society, vol. 99, no. 25, pp. 8127–8134, 1977. View at Google Scholar · View at Scopus
  5. O. Q. Munro and L. Mariah, “Conformational analysis: crystallographic, mole-cular mechanics and quantum chemical studies of C-H...O hydrogen bonding in the flexible bis(nosylate) derivative of catechol,” Acta Crystallographica B: Structural Science, vol. 60, no. 5, pp. 598–608, 2004. View at Publisher · View at Google Scholar · View at Scopus
  6. J. C. Burley, R. Gilmour, T. J. Prior, and G. M. Day, “Structural diversity in imidazolidinone organocatalysts: a synchrotron and computational study,” Acta Crystallographica C: Crystal Structure Communications, vol. 64, no. 1, pp. o10–o14, 2007. View at Publisher · View at Google Scholar · View at Scopus
  7. H. Novoa De Armas, E. Ruiz Reyes, E. Salfrán Solano, M. Suárez Navarro, and N. Blaton, “Methyl [(1E)-(4-methoxy-phen-yl)methyl-eneamino]acetate,” Acta Crystallographica E: Structure Reports Online, vol. 63, no. 3, Article ID fj2002, pp. o1459–o1461, 2007. View at Publisher · View at Google Scholar · View at Scopus
  8. X-ray Crystallography Lab., National Research Center of Egypt (NRC), http://www.xrdlab-nrc-eg.org/.
  9. Enraf-Nonius, COLLECT, Nonius BV, Delft, The Netherlands, 1998.
  10. Z. Otwinowski and W. Minor, “Processing of X-ray diffraction data collected in oscillation mode,” Methods in Enzymology, vol. 276, pp. 307–326, 1997. View at Publisher · View at Google Scholar · View at Scopus
  11. G. M. Sheldrick, “A short history of SHELX,” Acta Crystallographica A: Foundations of Crystallography, vol. 64, no. 1, pp. 112–122, 2007. View at Publisher · View at Google Scholar · View at Scopus
  12. G. M. Sheldrick, SHELXS-97-A Program For Crystal Structure Determination, University of Göttingen, Göttingen, Germany, 1997.
  13. S. Mackay, C. J. Gilmore, C. Edwards, N. Stewart, and K. Shankland, MaXus Computer Program For the Solution and Refinement of Crystal Structures, Japan & the University of Glasgow, Madison, Wis, USA, 1999.
  14. L. J. Farrugia, “ORTEP-3 for windows—a version of ORTEP-III with a graphical user interface (GUI),” Journal of Applied Crystallography, vol. 30, no. 5, p. 565, 1997. View at Google Scholar · View at Scopus
  15. K. Brandenburg, DIAMOND Software, Crystal Impact GbR, Bonn, Germany, 2012.
  16. J. D. Gans and D. Shalloway, “Qmol: a program for molecular visualization on Windows-based PCs,” Journal of Molecular Graphics and Modelling, vol. 19, no. 6, pp. 557–609, 2001. View at Publisher · View at Google Scholar · View at Scopus
  17. HyperChem (TM) Professional 7. 51, Hypercube, Inc., 1115 NW 4th Street, Gainesville, Florida 32601, USA.
  18. N. L. Allinger and Y. H. Yuh, Quantum Chemistry Program Exchange, Bloomington, Indiana, Program No. 395, Molecular Mechanics, Burkert, U.; Allinger, N.L., Ed., ACS Monograph 177, American Chemical Society, Washington, DC, USA, 1982.
  19. J.-H. Lii and N. L. Allinger, “Molecular Mechanics. The MM3 force field for hydrocarbons. 3. The van der Waals' potentials and crystal data for aliphatic and aromatic hydrocarbons,” Journal of the American Chemical Society, vol. 111, no. 23, pp. 8576–8582, 1989. View at Google Scholar · View at Scopus
  20. A. Chandramohan, D. Gayathri, D. Velmurugan, K. Ravikumar, and M. A. Kandhaswamy, “1,3,7-Trimethylxanthenium 2,4,6-trinitrophenolate,” Acta Crystallographica E: Structure Reports Online, vol. 63, no. 5, pp. o2495–o2496, 2007. View at Publisher · View at Google Scholar · View at Scopus