engleski

Ferrocene compounds. XXXIX. 1-Ferrocenylisochromane

In the title compound, [Fe(C_5H_5)(C_14H_13O), the plane of the heterocyclic ring is almost perpendicular to the plane of the substituted cyclopentadienyl ring, and the heterocyclic ring adopts a half-chair conformation. The conformation of the nearly parallel cyclopentadienyl (Cp) rings [the dihedral angle between their planes is 2.7 (1)_o] is almost halfway between eclipsed and staggered, and the rings are mutually twisted by about 19.4 (2)_o (mean value). The mean lengths of the C-C bonds in the substituted and unsubstituted cyclopentadienyl ring are 1.420 (2) and 1.406 (3) A, respectively, and the Fe-C distances range from 2.029 (2) to 2.051 (2) A. The phenyl and unsubstituted cyclopenthadienyl rings are involved in C-H..pi interactions, with intermolecular H..centroid distnces of 2.85 and 3.14 A for C-H..pi(Ph), and 2.88 A for C-H..pi(Cp). In two of these interactions, the C-H bond points towards one of the ring bonds rather than towards the ring centroid. In the crystal structure, the C-H..pi interactions connect the molecules into a three-dimensional framework.

ferrocene; x-ray single-crystal structure analysis; cyclic ethers

nije evidentirano