Crystal structure of β-cyclodextrin-4-chlorobenzoic acid complex:Unusual C-Cl…π interaction between 4-chlorobenzoic acids in β-cyclodextrin dimer |
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作者姓名: | En Ju Wang Guang Ying Chen |
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作者单位: | Hainan Provincial Key Laboratory of Tropical Pharmaceutical Herb Chemistry, School of Chemistry & Chemical Engineering, Hainan Normal University, Haikou 571158, China |
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基金项目: | the financial support from the Natural Science Foundation of Hainan Province(no.808145); Doctoral Foundation of Hainan Normal University(no.103303) |
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摘 要: | The inclusion complex ofβ-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 twoβ-CDs,two 4-chlorobenzoic acids and twenty-nine water molecules in the asymmetric unit,and can be formulated as 2(C42H70O35)·2(C7H5O2Cl)·29(H2O).In the crystal lattice,twoβ-CDs form a face-to-face dimer jointed together through hydrogen bonding between the secondary hydroxyl groups ofβ-CDs.Two 4-chlorobenzoic acid molecules which contact by C-Cl…πinteractions are included in theβ-CD dimer cavity.Theβ-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 someβ-CD complexes containing similar guests.
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关 键 词: | β-Cyclodextrin 4-Chlorobenzoic acid Inclusion complex Crystal structure C-Cl· · · π interaction |
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