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Crystal structure of ivermectin hemihydrate ethanolate, (C48H74O14)(H2O)0.5(C2H5OH)0.82

Published online by Cambridge University Press:  15 September 2021

James A. Kaduk Open the ORCID record for James A. Kaduk [Opens in a new window] ,
Allison Tanis ,
Alyssa Tovar ,
Nicholas C. Boaz ,
Amy M. Gindhart  and
Thomas N. Blanton Open the ORCID record for Thomas N. Blanton [Opens in a new window]
James A. Kaduk*
Affiliation:
Illinois Institute of Technology, 3101 S. Dearborn St., Chicago, Illinois 60616, USA North Central College, 131 S. Loomis St., Naperville, Illinois 60540, USA
Allison Tanis
Affiliation:
North Central College, 131 S. Loomis St., Naperville, Illinois 60540, USA
Alyssa Tovar
Affiliation:
North Central College, 131 S. Loomis St., Naperville, Illinois 60540, USA
Nicholas C. Boaz
Affiliation:
North Central College, 131 S. Loomis St., Naperville, Illinois 60540, USA
Amy M. Gindhart
Affiliation:
ICDD, 12 Campus Blvd., Newtown Square, Pennsylvania 19073-3273, USA
Thomas N. Blanton
Affiliation:
ICDD, 12 Campus Blvd., Newtown Square, Pennsylvania 19073-3273, USA
*
a)Author to whom correspondence should be addressed. Electronic mail: kaduk@polycrystallography.com
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Abstract

The crystal structure of ivermectin hemihydrate ethanolate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Ivermectin hemihydrate ethanolate crystallizes in space group C2 (#5) with a = 40.9374(10), b = 9.26951(6), c = 14.9488(2) Å, β = 73.047(1)°, V = 5426.12(8) Å3, and Z = 4. The structure consists of layers of ivermectin molecules parallel to the bc-plane. The water and ethanol molecules reside in small voids in the structure. The water molecule, the ethanol molecule, and hydroxyl groups act as donors in O–H⋯O hydrogen bonds. Several C–H⋯O hydrogen bonds were detected. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™.

Keywords

ivermectinavermectinRietveld refinementdensity functional theory
Type
New Diffraction Data
Information
Powder Diffraction , Volume 36 , Issue 4 , December 2021 , pp. 247 - 256
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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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