Crystal and molecular structure of methyl 3-methyl-2-thioxoimidazolidine-1-carboxylate. A possible structural analogue for carboxybiotin

Abstract

The crystal and molecular structure of the title compound (V) has been determined by single-crystal X-ray diffraction. Crystals are monoclinic, space group P2₁/a, a= 15.225(2), b= 7.110(1), c= 7.677(1)Å, β= 93.80(8)°, Z= 4. The structure was solved from diffractometer data by direct phasing techinques, and refined by weighted full-matrix least-squares methods to a final R value of 3.6% for 861 observed reflections. The non-planarity of the molecule results from puckering at N(CO₂Me) and torsions of the methoxycarbonyl and ethylene moieties. Further asymmetry results from unequal thioureido C–N bonds: C–N(Me) 1.336(4), C–N(CO₂Me) 1.412(3)Å.