Gargiulli Claudia, Gattuso Giuseppe, Notti Anna, Nicoló Francesco, Pappalardo Andrea
Dipartimento di Scienze Chimiche, Università di Messina, Viale F. Stagno d'Alcontres 31, 98166 Messina, Italy.
Acta Crystallogr Sect E Struct Rep Online. 2012 Dec 1;68(Pt 12):o3423. doi: 10.1107/S1600536812047435. Epub 2012 Nov 24.
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).
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)。