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Inclusion Compounds of Plant Growth Regulators in Cyclodextrins. Part VI. Study of the Inclusion Compound of MCPA in β-Cyclodextrin by X-Ray Crystallography

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Abstract

The structure of the 4-chloro-2-methylphenoxyacetic acid (MCPA) inclusion compound in β-Cyclodextrin (β-CD) has been investigated by X-ray crystallography. The inclusion complex crystallizes in the P21 space group with unit cell dimensions a = 15.860(2) Å, b = 24.275 (5) Å, c = 19.334(6) Å and β = 108.80(3)°. Its asymmetric unit contains two β-CD molecules which host two disordered MCPA guest molecules (2:2 host:guest stoichiometry) occupying overall five sites. It also contains 16.13 water molecules distributed over 36 sites. One water molecule is entrapped inside the dimeric cavity, forming a hydrogen bond with the chlorine atom of a guest. The two complexes of the asymmetric unit are located alongside and they form head-to-head dimers with the symmetry related complexes by the 2-fold screw axis (b-axis). The dimers form channels developed along the a-axis.

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Abbreviations

β-CD:

β-Cyclodextrin

o.f:

Occupation factor

s.g:

Space group

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Acknowledgments

We thank the European Community, Research Infrastructure Action under the FP6 “Structuring the European Research Area Specific Programme”, Contract Number RII3-CT-2004-506008 for support of the work of data collection at the EMBL X11 beamline at the DORIS storaGA3 ring, DESY, Hamburg (Project no.: PX-07-91).

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Authors and Affiliations

  1. Physics Laboratory, Agricultural University of Athens, Iera Odos 75, 118 55, Athens, Greece

    Vasso Triantafyllopoulou, Dimitris Mentzafos, Frantzeska Tsorteki & Kostas Bethanis

Authors
  1. Vasso Triantafyllopoulou
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  2. Dimitris Mentzafos
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  3. Frantzeska Tsorteki
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  4. Kostas Bethanis
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Corresponding author

Correspondence to Kostas Bethanis.

Additional information

For Part V see Ref. Tsorteki et al. [1].

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Triantafyllopoulou, V., Mentzafos, D., Tsorteki, F. et al. Inclusion Compounds of Plant Growth Regulators in Cyclodextrins. Part VI. Study of the Inclusion Compound of MCPA in β-Cyclodextrin by X-Ray Crystallography. J Chem Crystallogr 42, 238–244 (2012). https://doi.org/10.1007/s10870-011-0231-3

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