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Crystal Structure of β-Cyclodextrin–benzoic Acid Inclusion Complex by Thammarat Aree; Narongsak Chaichit is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.

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The inclusion complex of beta-cyclodextrin (beta-CD) with benzoic acid (BA) has been characterized crystallographically. Two beta-CDs cocrystallize with two BAs, 0.7 ethanol and 20.65 water molecules [2(C(6)H(10)O(5))(7).2(C(7)H(6)O(2)).0.7(C(2)H(6)O).20.65H(2)O] in the triclinic space group P1 with unit cell constants: a=15.210(1), b=15.678(1), c=15.687(1) A, alpha=89.13(1), beta=74.64(1), gamma=76.40(1) degrees. The anisotropic refinement of 1840 atomic parameters against 16,201 X-ray diffraction data converged at R=0.078. In the crystal lattice, beta-CD forms dimers stabilized by direct O-2(m)\_1/O-3(m)\_1...O-2(n)\_2/O-3(n)\_2 hydrogen bonds (intradimer) and by indirect O-6(m)\_1...,O-6(n)\_2 hydrogen bonds with one or two bridging water molecules joined in between (interdimer). These dimers are stacked like coins in a roll constructing endless channels where the guest molecules are included. The BA molecules protrude with their COOH groups at the beta-CD O-6-sides and are maintained in positions by hydrogen bonding to the surrounding O-6-H groups and water molecules. Water molecules (20.65) are distributed over 30 positions in the interstices between beta-CD molecules, except

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Author

Thammarat Aree; Narongsak Chaichit

Publisher

Elsevier Science; Elsevier ; Elsevier Ltd.; Elsevier BV (ISSN 0008-6215)

Published

2003

Language

EN

Field

Biochemistry, Genetics and Molecular Biology (Life Sciences)