The crystal and molecular structure of a dibromo-derivative of MS-3: A glyoxalase I inhibitor produced by a mushroom, Stereun hirsutum.

X-Ray structure determination of a dibromo-derivative of MS-3, a glyoxalase I inhibitor produced by a mushroom, was carried out by the heavy atom method. A total of 2713 independent reflections were measured. The crystal belongs to space group P_??_ with the lattice constants, α=13.892 (7) and c=12.686 (7) Å. The observed density indicates that four structure units of C21H22O7Br2•1/2Na•2H2O are contained in a cell. The refinement of the structural parameters was carried out to an R value of 0.077 by the block-diagonal least-squares method. The result confirmed the structure of MS-3 as that had been proposed on the basis of chemical studies.