Hydrogen bonding of modified bases involving Watson-Crick sites: Crystal structure and conformation of Benzyl 6-aminopurine-7-carboxylate by J. M. Ohrt, S. P. Dutta, and T. Srikrishnan

Crystal Research and Technology

Cryst. Res. Technol. 41, 723 (2006) - Abstract -

Hydrogen bonding of modified bases involving Watson-Crick sites: Crystal structure and conformation of Benzyl 6-aminopurine-7-carboxylate

J. M. Ohrt, S. P. Dutta, and T. Srikrishnan

Department of Cancer Biology, Roswell Park Cancer Institute, Buffalo, New York 14263, USA

Keywords	modified bases, ureidopurine, preferred conformation
PACS	61.66.Hq
DOI	10.1002/crat.200510655

Crystals of benzyl 6-aminopurine-7-carboxylate (C₁₃H₁₁N₅O₂) are monoclinic, space group C2/c, Z=8, with a= 25.448 (9), b= 6.052 (1), c= 16.975 (6)Å, β= 112.05 (5)°, M= 269.27, D_m = 1.49, D_x = 1.48 g/cm³. The structure was determined from three-dimensional diffractometric data by the multisolution technique and refined to a final reliability factor of 0.068. The molecule is planar with an intramolecular hydrogen bond from one of the amino hydrogens, H_a(N6) to the keto oxygen O(10) of the acyl group. The molecules are hydrogen bonded across the center of inversion by a pair of intermolecular hydrogen bonds using the Watson-Crick sites.

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