5,11,17,23,29,35-Hexa-tert-butyl-37,38,39,40,41,42-hexakis(ethoxycarbonylmethoxy)calix[6]arene acetonitrile disolvate

Abstract

In the title compound, C90H120O18·2CH3CN, the calix[6]arene has a 1,2,3-alternate conformation and possesses inversion symmetry. It crystallizes as an acetonitrile disolvate, with a half-molecule of calix[6]arene and one molecule of solvent in the asymmetric unit. In the crystal, the two solvent molecules are enclosed in voids between the calix[6]arene molecules. They form weak C—H...O hydrogen bonds involving an O atom of the lower rim substituent. The cavity of the calix[6]arene itself is enclosed by two opposite phenol rings, which are turned into the cavity due to the presence of a C—H...π interaction. The calix[6]arene molecule exhibits disorder of one substituent on its lower rim [occupancy ratio 0.897 (3):0.103 (3)].