25-Allyloxy-5,11,17,23-tetra-tert-butyl-26,27,28-trihydroxycalix[4]arene chloroform disolvate

Gruber, Tobias, Eissmann, Frank, Seichter, Wilhelm and Weber, Edwin (2010) 25-Allyloxy-5,11,17,23-tetra-tert-butyl-26,27,28-trihydroxycalix[4]arene chloroform disolvate. Acta Crystallographica Section C: Crystal Structure Communications, 66 (7). o334-o336. ISSN 0365-110X


Item Type:Article
Item Status:Live Archive


In the title solvated calixarene, C(47)H(60)O(4) x 2 CHCl(3), the host chalice displays an almost undistorted cone conformation, stabilized by three strong O-H...O hydrogen bonds at the calixarene's lower rim. One chloroform solvent molecule is fixed in the calixarene cavity by C-H...pi interactions, while the second is accommodated in a clathrate-like mode in elliptical packing voids. These voids are spanned by six host molecules connected via C-H...pi contacts and van der Waals interactions. Within the crystal structure, one tert-butyl group of the calixarene host is disordered over two orientations, with occupancies of 0.884 (4) and 0.116 (4). Furthermore, both solvent molecules show disorder, with occupancies of 0.857 (2) and 0.143 (2) for the cavitate-type, and 0.9359 (17) and 0.0641 (17) for the clathrate-type chloroform solvent molecules.

Keywords:X-ray diffraction, Crystal engineering
Subjects:F Physical Sciences > F131 Crystallography
F Physical Sciences > F160 Organic Chemistry
Divisions:College of Science > School of Pharmacy
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ID Code:20016
Deposited On:14 Jan 2016 21:28

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