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Crystal structure of donepezil hydrochloride form III, C24H29NO3⋅HCl

Published online by Cambridge University Press:  06 July 2021

Joel W. Reid Open the ORCID record for Joel W. Reid [Opens in a new window]  and
James A. Kaduk Open the ORCID record for James A. Kaduk [Opens in a new window]
Joel W. Reid*
Affiliation:
Canadian Light Source, 44 Innovation Boulevard, Saskatoon, SK, CanadaS7N 2V3
James A. Kaduk
Affiliation:
North Central College, 131 S. Brainard St., Naperville, Illinois60540, USA Illinois Institute of Technology, 3101 S. Dearborn St., Chicago, Illinois60616, USA
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
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Abstract

The crystal structure of donepezil hydrochloride, form III, has been solved with FOX using laboratory powder diffraction data previously submitted to and published in the Powder Diffraction File. Rietveld refinement with GSAS yielded monoclinic lattice parameters of a = 14.3662(9) Å, b = 11.8384(6) Å, c = 13.5572(7) Å, and β = 107.7560(26)° (C24H30ClNO3, Z = 4, space group P21/c). The Rietveld-refined structure was compared to a density functional theory (DFT)-optimized structure, and the structures exhibit excellent agreement. Layers of donepezil molecules parallel to the (101) planes are maintained by columns of chloride anions along the b-axis, where each chloride anion hydrogen bonds to three donepezil molecules each.

Keywords

donepezil hydrochloridepowder diffractionRietveld refinementdensity functional theory
Type
Technical Article
Information
Powder Diffraction , Volume 36 , Issue 4 , December 2021 , pp. 233 - 240
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Copyright
Copyright © The Author(s), 2021. Published by Cambridge University Press on behalf of International Centre for Diffraction Data

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