The crystal and molecular structure of 1-ferrocenyl-3,3-bis(methylthio)prop-2-en-1-one.

The title compound 1-ferrocenyl-3,3-bis(methylthio)prop-2-en-1-one (1), a key intermediate in the synthesis of ferrocene-containing heterocycles, has been characterized by single-crystal X-ray diffraction. Compound 1 crystallizes in the monoclinic space group P21/c with 8 molecules in the unit cell. Unit cell parameters are 12.8159(10), 10.8121(9), and 20.8411(16) Å for a, b and c, respectively with β = 98.985(4)°. There are two distinct molecules in the asymmetric unit (A and B). Both molecules display a nearly eclipsed conformation with respect to the individual intramolecular cyclopentadienyl units in addition to close intramolecular contacts between the carbonyl O atom and one S atom of the bis-methylthiol functionality. Close intermolecular contacts involving A and B are noted with respect to S⋯H interactions between a thiol-S and the substituted Cp group in addition to C=O∙∙∙HC= interactions with the ene-moiety and a H atom located on one of the thiomethyl groups. [ABSTRACT FROM AUTHOR]