Synthesis and X-ray crystal structure of 8- (4-bromophenoxy) caffeine

Abstract

8- (4-bromophenoxy) caffeine was synthesized, and its absolute crystal structure was determined by single crystal techniques. The title compound crystallizes in the orthorhombic space group P212121 with a= 7.9056(3), b= 9.1413(3), c= 20.2023(6) Å, and Z=4. The caffeine group makes a dihedral angle of 58.18(9) º with the bromofenoxy moiety The structure consists of discrete molecule with weak intramolecular hydrogen bond between hydrogen of the methyl group of imidazole ring and oxygen atom of the carbonyl group. The packing of the molecules is oriented in an anti-parallel fashion.