Fischer Conrad, Gruber Tobias, Seichter Wilhelm, Schindler Diana, Weber Edwin
Institut für Organische Chemie, TU Bergakademie Freiberg, Leipziger Strasse 29, D-09596 Freiberg/Sachsen, Germany.
Acta Crystallogr Sect E Struct Rep Online. 2008 Mar 5;64(Pt 4):o673. doi: 10.1107/S1600536808002304.
In the title compound, C(48)H(64)O(4)·0.5CH(2)Cl(2), both crystallographically independent calixarene mol-ecules display a partial cone conformation. Their crystal packing is stabilized by C-H⋯π contacts involving the meth-oxy groups. The solvent mol-ecule is located inter-stitially between two calixarene units with C-H⋯Cl contacts to meth-oxy and tert-butyl groups. One tert-butyl residue of each calixarene mol-ecule is disordered over two positions (occupancies 0.60/0.40 and 0.63/0.37), resulting in bond distances that deviate from ideal values. The tetra-mer calixarene mol-ecules present models with approximate non-crystallographic C(s) symmetry.
在标题化合物C(48)H(64)O(4)·0.5CH(2)Cl(2)中,两个晶体学独立的杯芳烃分子均呈现部分锥型构象。它们的晶体堆积通过涉及甲氧基的C-H⋯π接触得以稳定。溶剂分子位于两个杯芳烃单元之间的间隙位置,与甲氧基和叔丁基存在C-H⋯Cl接触。每个杯芳烃分子的一个叔丁基残基在两个位置上无序分布(占有率分别为0.60/0.40和0.63/0.37),导致键长偏离理想值。四聚体杯芳烃分子呈现出近似非晶体学C(s)对称性的模型。