Crystal structure of β-cyclodextrin-4-chlorobenzoic acid complex:Unusual C-Cl…π interaction between 4-chlorobenzoic acids in β-cyclodextrin dimer  

作　　者：En Ju Wang Guang Ying Chen 

机构地区：[1]Hainan Provincial Key Laboratory of Tropical Pharmaceutical Herb Chemistry School of Chemistry & Chemical Engineering, Hainan Normal University, Haikou 571158, China

出　　处：《Chinese Chemical Letters》2011年第7期847-850,共4页中国化学快报（英文版）

基　　金：the financial support from the Natural Science Foundation of Hainan Province(no.808145);Doctoral Foundation of Hainan Normal University(no.103303)

摘　　要：The inclusion complex of β-cyclodextrin （β-CD） with 4-chlorobenzoic acid was synthesized and its crystal structure was determined by single crystal X-ray diffraction under cryogenic condition. The complex contains two β-CDs, two 4-chlorobenzoic acids and twenty-nine water molecules in the asymmetric unit, and can be formulated as 2（C42H70O35）·2（CTH5O2Cl）·29（H2O）. In the crystal lattice, two β-CDs form a face-to-face dimer jointed together through hydrogen bonding between the secondary hydroxyl groups of β--CDs. Two 4-chlorobenzoic acid molecules which contact by C-Cl…π interactions are included in the β-CD dimer cavity. The β-CD dimers are arranged in brickwork-like pattern along the crystallographic a-axis. The effect of guest molecule length on the inclusion geometry was discussed by comparative study of some fl-CD complexes containing similar guests.The inclusion complex of β-cyclodextrin （β-CD） with 4-chlorobenzoic acid was synthesized and its crystal structure was determined by single crystal X-ray diffraction under cryogenic condition. The complex contains two β-CDs, two 4-chlorobenzoic acids and twenty-nine water molecules in the asymmetric unit, and can be formulated as 2（C42H70O35）·2（CTH5O2Cl）·29（H2O）. In the crystal lattice, two β-CDs form a face-to-face dimer jointed together through hydrogen bonding between the secondary hydroxyl groups of β--CDs. Two 4-chlorobenzoic acid molecules which contact by C-Cl…π interactions are included in the β-CD dimer cavity. The β-CD dimers are arranged in brickwork-like pattern along the crystallographic a-axis. The effect of guest molecule length on the inclusion geometry was discussed by comparative study of some fl-CD complexes containing similar guests.

关 键 词：Β-CYCLODEXTRIN 4-Chlorobenzoic acid Inclusion complex Crystal structure C-Cl…π interaction 

分 类 号：O629.7[理学—有机化学] O614.121[理学—化学]