X-ray crystal and molecular structure of upper rim monoformylated calix[4] arene system

Selective formylation under controlled conditions leads to the formation of a monoformylated compound 11-formyl-25,27-bis(ethoxycarbonylmethoxy)-calix[4] arene (1). The spectroscopic results indicated that the calix[ 4] arene is present in a cone conformation. The crystal and molecular structure of ( 1) has been determined by X-ray diffraction methods. The crystal data are monoclinic, space group P2(1)/c, M = 624.66, a = 10: 341( 1), b = 15.176( 1), c = 20.121( 1) Angstrom, beta = 91.90degrees( 1), V = 3156.0( 4) Angstrom(3), Z = 4, D-c = 1.315 g cm(-3). The structure confirms the cone conformation for the molecule in the solid state as well.