| Summary: | 3-ferrocenyl-estra-1,3,5 (10)-triene-17-one (<b>2</b>), [Fe(C<sub>5</sub>H<sub>5</sub>)(C<sub>24</sub>H<sub>25</sub>O<sub>3</sub>)], crystallizes in the monoclinic space group C2. The cyclopentadienyl (Cp) rings adopt a nearly eclipsed conformation, and the Cp plane is tilted by 87.66° with respect to the substituted phenyl plane. An average Fe-C(Cp) bond length of 2.040(13) Å was determined, similar to the one reported for ferrocene. Hirshfeld surfaces and two-dimensional fingerprint plots were generated to analyze weak intermolecular C-H···π and C-H···O interactions. Density functional theory studies revealed a 1.15 kcal/mol rotational barrier for the C3-O1 single bound. Fluorescence quenching studies and in silico docking studies suggest that human serum albumin forms a complex with <b>2</b> via a static mechanism dominated by van der Waals interactions and hydrogen bonding interactions.
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