Abstract
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.
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Research ethics: The local Institutional Review Board deemed the study exempt from review.
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Author contributions: The authors have accepted responsibility for the entire content of this manuscript and approved its submission. Specific contributions: V. Kumar: Synthesis, Data curation, Formal analysis. K. L. May: Synthesis, Data curation, Supervision, Formal analysis. A. J. Lough: Crystallographic characterisation of title material, Data curation. R. A. Gossage: Resources, Visualization, Investigation, Writing – initial draft and final submission, Project administration, Supervision.
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Competing interests: The authors state no conflict of interest.
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Research funding: This research was funded by Toronto Metropolitan University (specifically the Dean’s Research Fund and the ad hoc Fund). K.L.M. was a recipient of a Molecular Sciences Graduate Award.
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Data availability: The raw data can be obtained on request from the corresponding author.
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Supplementary Material
This article contains supplementary material (https://doi.org/10.1515/znb-2023-0079).
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