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Crystal structure of fulvestrant hydrate (ethyl acetate), C32H47F5O3S(H2O)0.16(C4H8O2)0.025

Published online by Cambridge University Press:  28 June 2022

James A. Kaduk Open the ORCID record for James A. Kaduk [Opens in a new window] ,
Nicholas C. Boaz ,
Stacy D. Gates-Rector Open the ORCID record for Stacy D. Gates-Rector [Opens in a new window] ,
Amy M. Gindhart Open the ORCID record for Amy M. Gindhart [Opens in a new window]  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, IL 60616, USA North Central College, 131 S. Loomis St., Naperville, IL 60540, USA
Nicholas C. Boaz
Affiliation:
North Central College, 131 S. Loomis St., Naperville, IL 60540, USA
Stacy D. Gates-Rector
Affiliation:
ICDD, 12 Campus Blvd., Newtown Square, PA 19073-3273, USA
Amy M. Gindhart
Affiliation:
ICDD, 12 Campus Blvd., Newtown Square, PA 19073-3273, USA
Thomas N. Blanton
Affiliation:
ICDD, 12 Campus Blvd., Newtown Square, PA 19073-3273, USA
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
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Abstract

The crystal structure of fulvestrant hydrate (ethyl acetate) has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. This solvate of fulvestrant crystallizes in space group R3 (#146) with a = 23.39188(16), c = 16.50885(13) Å, V = 7823.08(7) Å3, and Z = 9. The crystal structure is composed of triangular hydrogen-bonded chains of molecules around one of the threefold axes. The fluorinated ends of the molecules cluster around another threefold axis. Voids around a threefold axis occupy 8.1% of the unit cell volume, and are partially occupied by the water and ethyl acetate molecules. Both hydroxyl groups act as donors in O–H⋯O hydrogen bonds. These H-bonds form a large ring. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

Keywords

fulvestrantFaslodexpowder diffractionRietveld refinementdensity functional theory
Type
New Diffraction Data
Information
Powder Diffraction , Volume 37 , Issue 3 , September 2022 , pp. 157 - 165
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Copyright
Copyright © The Author(s), 2022. Published by Cambridge University Press on behalf of International Centre for Diffraction Data

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