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Crystal structure of dutasteride (Avodart), C27H20F6N2O2

Published online by Cambridge University Press:  13 August 2014

James A. Kaduk ,
Cyrus E. Crowder ,
Kai Zhong ,
Timothy G. Fawcett  and
Matthew R. Suchomel
James A. Kaduk*
Affiliation:
Illinois Institute of Technology, 3101 S. Dearborn Street, Chicago, Illinois 60616
Cyrus E. Crowder
Affiliation:
ICDD, 12 Campus Blvd., Newtown Square, Pennsylvania 19073-3273
Kai Zhong
Affiliation:
ICDD, 12 Campus Blvd., Newtown Square, Pennsylvania 19073-3273
Timothy G. Fawcett
Affiliation:
ICDD, 12 Campus Blvd., Newtown Square, Pennsylvania 19073-3273
Matthew R. Suchomel
Affiliation:
Advanced Photon Source, Argonne National Laboratory, 9700 S. Cass Avenue, Argonne, Illinois 60439
*
a) Author to whom correspondence should be addressed. Electronic mail: kaduk@polycrystallography.com
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Abstract

Commercial dutasteride crystallizes in the orthorhombic space group P212121 (#19), with a = 7.587 44(3), b = 9.960 80(5), c = 33.500 42(12) Å, V = 2531.862(17) Å3, and Z = 4. The structure was solved and refined using synchrotron powder diffraction data, Rietveld, and density functional techniques. The most prominent feature of the structure is a zigzag chain of strong N–H···O = C hydrogen bonds along the a-axis. The powder pattern has been submitted to ICDD for inclusion in future releases of the Powder Diffraction File™.

Keywords

dutasteridepowder diffractionRietvelddensity functional

Information

Type
Technical Articles
Information
Powder Diffraction , Volume 29 , Issue 3 , September 2014 , pp. 274 - 279
Copyright
Copyright © International Centre for Diffraction Data 2014 

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