Abstract
A crystal grown by slow evaporation from a solution of cyclotriveratrylene (CTV) in toluene was found to be an inclusion compound with water as the only encaged guest. Its stoichiometry is C27H30O6•xH2O (x = 0.16) and it belongs to the monoclinic space group C2/c, with a = 24.216(21), b = 9.636(2), c = 23.117(4) Å, β = 118.08(5)°, Z = 8. X-ray intensity data were measured with a diffractometer and the structure was solved by direct methods. Least-squares refinement, which included all hydrogen atoms of the host molecule, converged at R = 0.046 for 3986 observed reflections. The geometry of the host molecule is compared to that of analogous structures and to cyclononatriene. Significant differences are ascribed to the effects of homoaromaticity and steric strain. Both the X-ray analysis and an FTIR study of the OH stretching show that the water molecules are weakly bound to the methoxy oxygen atoms of CTV. The molecular packing of CTV clathrates is discussed on the basis of crystallographic and spectroscopic evidence.
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