(E)-1-Ferrocenyl-3-(2-meth-oxy-phen-yl)prop-2-en-1-one

Area of Science:

• Organometallic Chemistry
• Crystallography

Background:

• Ferrocene derivatives are crucial in various chemical applications.
• Understanding the precise three-dimensional structure of organometallic compounds is key to predicting their properties and reactivity.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, [Fe(C5H5)(C15H13O2)].
• To analyze the spatial arrangement and conformation of the ferrocenyl moiety and the 2-methoxy-phenyl group.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular structure.
• Analysis of bond lengths, bond angles, dihedral angles, and intermolecular interactions (hydrogen bonds).

Main Results:

• The structure features a ferrocenyl unit linked to a 2-methoxy-phenyl group via an E-configured prop-2-en-1-one spacer.
• The cyclo-penta-dienyl rings (Cp and Cps) exhibit a gauche conformation with a small dihedral angle of 1.78°.
• The benzene ring is twisted relative to the cyclo-penta-dienyl rings by approximately 10-11°.
• Molecules self-assemble into supra-molecular chains through weak C-H⋯O hydrogen bonds.

Conclusions:

• The study provides a detailed structural characterization of a novel ferrocene derivative.
• The observed conformation and intermolecular interactions offer insights into the solid-state behavior of this organometallic compound.