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Ferrocene Compounds. XXXI. Structure of 3- Ferrocenylpropanoic Acid

The title was prepared by modified procedure and characterized by means of IR, ^1H and ^13C NMR spectroscopy. The structure was also determined by a single-crystal X-ray diffraction (XRD). 3- Ferrocenylpropanoic acid crystallizes as orange prisms in the triclinic space group P1 with a = 7.645(1) A, b = 7.953(1) A, c = 9.961(1) A, alpha = 81.67(1)o, beta = 68.43(1)o, gama = 83.76(1)o, V = 556.3(1)A^3, Z = 2, R = 0.0435. In the ferrocene skeleton, Fe-C distances are in the range 2.033(2)-2.052(2)A and C-C distances in the range 1.412(5)-1.431(3)A. The angle defined by ring centers and Fe atom is 177.7(1)o. The cyclopentadienyl rings are twisted from the eclipsed conformation by 8.3(2)o (average value). In the structure was observed strong intermolecular hydrogen bond of 2.670(3)A forming cyclic dimers of the R_2^2(8) type.

ferrocene compounds ; 3-ferrocenylpropanoic acid ; single-crystal X-ray analysis

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