Crystal structure of the inclusion complex 25-benzoylmethoxy-5,11,17,23-tetra-tert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiacalix[4]arene–tetraethylammonium chloride (1/1)

• Main Authors: Mehmet Akkurt, Jerry P. Jasinski, Shaaban K. Mohamed, Omran A. Omran, Mustafa R. Albayati
• Format: Article
• Language: English
• Published: International Union of Crystallography 2015-11-01
• Series: Acta Crystallographica Section E: Crystallographic Communications
• Subjects: crystal structure; co-crystal; p-tert-butylthiacalix[4]arene; phase transfer catalysis; tetraethylammonium chloride; alkylation; hydrogen bonding
• Online Access: http://scripts.iucr.org/cgi-bin/paper?S2056989015018617

The asymmetric unit of the title compound, C48H54O5S4·N(C2H5)4+·Cl−, contains two tetra-tert-butyl-[(benzoyl)methoxy]-trihydroxy-tetrathiacalix[4]arene molecules, two tetraethylammonium cations and two chloride anions. The two calixarene molecules in the asymmetric unit each display a cone conformation. There are no significant differences between the two independent molecules. The guest species do not sit within the calixarene `buckets'. In the crystal, extensive O—H...O, O—H...S and O—H...Cl hydrogen bonds and weak C—H...O, C—H...S and C—H...Cl interactions link the thiacalixarene molecules, tetraethylammonium cations and chloride anions, forming a three-dimensional network encompassing channels running parallel to the a-axis direction. The structure contains a solvent-accessible void of 76 (3) Å3, but no solvent molecule could reasonably be located. The crystal studied was an inversion twin with a 0.57 (8):0.43 (8) domain ratio.