5,11,17,23-Tetrakis(1,1-dimethylethyl)-26,28-dihydroxycalix[4]arene-25,27-monothiacrown-3

De-Xun Xie,De-Lie An

doi:10.1107/s1600536813008684

Abstract

The title calix[4]arene compound [systematic name: 3,9,15,34-tetra-tert-butyl-19,29-dioxa-24-thiahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1(30),2,4,7,9,11(39),13,15,17,32,34,36(38)-dodecaene-38,39-diol], C52H70O4S, displays a cone-like conformation, the opposite arene rings bridged by the monothiacrown-3 unit are nearly parallel [dihedral angle = 16.01 (18)°], whereas the other opposite arene rings are twisted to each other at an angle of 74.41 (17)°. Intramolecular O—H⋯O hydrogen bonds help to stabilize the molecular structure. In the crystal, a C—H⋯π interaction occurs. One of the tert-butyl groups is disordered over two sets of sites with a site-occupancy ratio of 0.70:0.30.

Highlights

Data collectionKey indicators: single-crystal X-ray study; T = 293 K; mean (C–C) = 0.006 Å; disorder in main residue; R factor = 0.066; wR factor = 0.191; data-to-parameter ratio = 15.9
= 16.01 (18) ], whereas the other opposite arene rings are twisted to each other at an angle of 74.41 (17)
The title calix[4]arene compound [systematic name: 3,9,15,34tetra-tert-butyl-19,29-dioxa-24-thiahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1(30),2,4,7,9,11(39),13,15,17,32,34,36(38)-dodecaene-38,39-diol], C52H70O4S, displays a cone-like conformation, the opposite arene rings bridged by the monothiacrown-3 unit are nearly parallel [dihedral angle

Summary

Data collection

Key indicators: single-crystal X-ray study; T = 293 K; mean (C–C) = 0.006 Å; disorder in main residue; R factor = 0.066; wR factor = 0.191; data-to-parameter ratio = 15.9. The title calix[4]arene compound [systematic name: 3,9,15,34tetra-tert-butyl-19,29-dioxa-24-thiahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1(30),2,4,7,9,11(39),13,15,17,32,34,36(38)-dodecaene-38,39-diol], C52H70O4S, displays a cone-like conformation, the opposite arene rings bridged by the monothiacrown-3 unit are nearly parallel [dihedral angle. = 16.01 (18) ], whereas the other opposite arene rings are twisted to each other at an angle of 74.41 (17). Intramolecular O—H O hydrogen bonds help to stabilize the molecular structure. One of the tert-butyl groups is disordered over two sets of sites with a site-occupancy ratio of 0.70:0.30

Mo K radiation

The work was financially supported by National Natural

Findings

Special details