The crystal and molecular structure of a 1:1 complex of 5-bromouridine and dimethylsulphoxide

Abstract

A complex consisting of one molecule of 5-bromouridine ( BUR ) and one molecule of di­methylsulphoxide ( DMSO ) has been prepared in the form of monoclinic crystals. The unit cell parameters are as follows, a = 13⋅65 ± 0⋅01, b = 4.820 ± 0⋅005, c = 12⋅09 ± 0⋅01 Å, β = 91⋅8 ± 0.1°, space group P 2 1 . X-ray diffraction data ( ⋋ = 1⋅5418 Å) for 1389 independent reflexions were collected and the structure was determined from Patterson syntheses which gave the coordinates of the bromine and sulphur atoms. Fourier syntheses followed by least-squares refinement (including anisotropic temperature parameters) reduced the agreement index R to 0⋅067. The bond lengths and angles for each molecule are given, and it is shown that hydrogen bonds are formed between the oxygen atom of the DMSO molecule and the 03' and 05' of the BUR molecules. A comparison is made between the conformation of the BUR molecule in this complex and that of the same molecule in two other structures.