5,11,17,23,29-Penta-tert-butyl-31,32,33,34,35-pentapropoxycalix[5]arene dichloromethane hemisolvate

• Main Authors: Michaela Pojarová, Michal Dušek, Jan Budka, Ivana Císařová, Emanuel Makrlík
• Format: Article
• Language: English
• Published: International Union of Crystallography 2011-02-01
• Series: Acta Crystallographica Section E
• Online Access: http://scripts.iucr.org/cgi-bin/paper?S1600536811000456

The title compound, tert-butylpropoxycalix[5]arene, C70H100O5·0.5CH2Cl2, crystallizes as a solvate with two molecules of calix[5]arene in 1,2-alternate conformations and one molecule of dichloromethane in the asymmetric unit. One tert-butyl group in one of the molecules and two in the other are disordered over two positions with occupancy factors fixed at 0.5917:0.4083, 0.5901:0.4099 and 0.8535:0.1465, respectively, in the final refinement. The C atoms of a propoxy group in each of the molecules are also disordered over two positions with occupancies of 0.7372:0.2628 and 0.5027:0.4973. The molecules form intramolecular hydrogen bonds between propoxy O atoms and an adjacent CH2 group in a neighbouring propoxy chain. In the crystal, intermolecular C—H...O and C—H...Cl interactions occur involving the dichloromethane molecule.