Citation: En Ju Wang Guang Ying Chen. Crystal structure of β-cyclodextrin-4-chlorobenzoic acid complex:Unusual C-Cl···π interaction between 4-chlorobenzoic acids in β-cyclodextrin dimer[J]. Chinese Chemical Letters, ;2011, 22(7): 847-850. doi: 10.1016/j.cclet.2011.01.016 shu

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

En Ju Wang Guang Ying Chen

Hainan Provincial Key Laboratory of Tropical Pharmaceutical Herb Chemistry, School of Chemistry & Chemical Engineering, Hainan Normal University, Haikou 571158, China

Received Date: 13 October 2010

Fund Project: We are grateful for the financial support from the Natural Science Foundation of Hainan Province (no.808145) and Doctoral Foundation of Hainan Normal University (no.103303).

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(C₇H₅O₂Cl) 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 β-CD complexes containing similar guests. # 2011 En Ju Wang. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.
- β-Cyclodextrin,
- 4-Chlorobenzoic acid,
- Inclusion complex,
- Crystal structure,
- C-Cl···π interaction
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