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Ferrocene compounds. XXVII. Synthesis and structure of 2-(ferrocenylmethyl)propane-1, 3-diol

The title compound was obtained by reduction of diethyl (ferrocenylmethyl)malonate with lithium aluminium hydride in diethyl ether. The structure of this novel ferrocene derivative was assigned by means of elemental analysis, IR, 1^H NMR, and 13^C NMR spectroscopy. The structure was also confirmed by a single crystal X-ray study. The compound crystallizes in monoclinic P 2--_1/a space group with unit cell dimensions: a = 9.7360(6), b = 27.040(5), c = 14.767(3) A, beta = 103.835(6)^o, V = 3774.8(11) A^ 3, Z = 12. The asymmetric unit contains three crystallographically independent molecules. In the ferrocenyl moieties, the Fe-C bond distance values are in the range 2.006(5) - 2.051(3) A and C-C distances in the range 1.366(7) - 1.425(4) A. The cyclopentadienyl rings in each of the molecules are mutually twisted by about 13o from the eclipsed conformation. The hydroxyl groups are involved in the intermolecular O-H...O hydrogen bond formation with O...O distances in the range 2.686(3) - 2.801(4) A forming infinite two-dimensional network in a (0 0 1) plane. The crystal structure is additionally stabilized by C-H...O weak intermolecular hydrogen bonds.

ferrocene compounds; 2-(ferrocenylmethyl)propane-1; spectroscopic characterization; X-ray analysis 3-diol

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