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Ferrocene compounds. XXX. Methyl 1'-acetamidoferrocene-1-carboxylate

The main structural feature of the title compound, Fe(C7H8-NO)(C7H7O2), is the existence of the strong intermolecular hydrogen bond of the N-H...O=C type between the amide N-H group and the carbonyl O atom of the COOCH3 group from an adjacent molecule (2.934(2)A). The acetamide O atom participates as a double proton acceptor in intermolecular hydrogen bonds of type C-H...O (3.411(2)A) and (3.506(2)A), thus forming a three-dimensional network. The cyclopentadienyl rings, which are parallel to each other within 1.04(9)o, are twisted from the eclipsed conformation by only 3.92(1)o (maximum). The acetamido, NHCOCH3, and ester, COOCH3, groups are not in the plane of the cyclopentadienyl rings to which they are attached (dihedral angles are 14.55(10) and 7.64(9)o, respectively. The deviation from coplanarity is attributed to the intermolecular hydrogen bonds.

Single-crystal X-ray study ; T = 200K ; R factor = 0.022 ; wR factor = 0.057 ; Data-to-parameter ratio = 15.6

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