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31-苄氧基-5,11,17,23,29-五叔丁基杯[5]芳烃-32,33,34,35-四醇

31-Benz-yloxy-5,11,17,23,29-penta-tert-butyl-calix[5]arene-32,33,34,35-tetra-ol.

作者信息

Gargiulli Claudia, Gattuso Giuseppe, Notti Anna, Nicoló Francesco, Pappalardo Andrea

机构信息

Dipartimento di Scienze Chimiche, Università di Messina, Viale F. Stagno d'Alcontres 31, 98166 Messina, Italy.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Dec 1;68(Pt 12):o3423. doi: 10.1107/S1600536812047435. Epub 2012 Nov 24.

Abstract

The title compound, C62H76O5, known to be one of the most versatile synthetic precursors/inter-mediates of calix[5]arene derivatives, adopts an approximate Cs -symmetric cone-in conformation. The aryl-oxybenzyl ring is tilted in such a way that the p-tert-butyl group fills the macrocycle cavity, while the benzyl group moves away from the cavity axis. In the crystal, this conformational arrangement is secured by intra- and inter-molecular O-H⋯O hydrogen bonds forming inversion dimers. Four tert-butyl groups are disordered over two orientations, with occupancy ratios of 0.745 (6):0.255 (6), 0.837 (5):0.163 (5), 0.850 (5):0.150 (5) and 0.845 (8):0.155 (8).

摘要

标题化合物C62H76O5是已知的杯[5]芳烃衍生物中用途最广泛的合成前体/中间体之一,其采用近似Cs对称的锥状构象。芳氧基苄基环倾斜,使得对叔丁基填充大环腔,而苄基远离腔轴。在晶体中,这种构象排列通过分子内和分子间的O-H⋯O氢键形成反演二聚体得以稳定。四个叔丁基在两个取向上无序,占有率分别为0.745 (6):0.255 (6)、0.837 (5):0.163 (5)、0.850 (5):0.150 (5) 和0.845 (8):0.155 (8)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0db1/3589006/e75da32d4333/e-68-o3423-fig1.jpg

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