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Powder X-ray diffraction of levothyroxine sodium pentahydrate, C15H10I4NNaO4(H2O)5

Published online by Cambridge University Press:  11 November 2015

J.A. Kaduk ,
K. Zhong ,
T.N. Blanton ,
S. Gates  and
T.G. Fawcett
J.A. Kaduk
Affiliation:
Illinois Institute of Technology, 3101 S. Dearborn St., Chicago, Illinois 60616
K. Zhong
Affiliation:
International Centre for Diffraction Data, 12 Campus Blvd., Newtown Square, Pennsylvania 19073-3273
T.N. Blanton*
Affiliation:
International Centre for Diffraction Data, 12 Campus Blvd., Newtown Square, Pennsylvania 19073-3273
S. Gates
Affiliation:
International Centre for Diffraction Data, 12 Campus Blvd., Newtown Square, Pennsylvania 19073-3273
T.G. Fawcett
Affiliation:
International Centre for Diffraction Data, 12 Campus Blvd., Newtown Square, Pennsylvania 19073-3273
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected] Data were submitted via Genie (http://www.icdd.com/websubmission/launch.html), the ICDD® Web Submission Page.
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Abstract

The room-temperature crystal structure of levothyroxine sodium pentahydrate has been refined using synchrotron powder diffraction data. The compound crystallizes in space group P1 (#1) with a = 8.2489(4), b = 9.4868(5), c = 15.8298(6) Å, α = 84.1387(4), β = 83.1560(3), γ = 85.0482(3) deg, V = 1220.071(9) Å3, and Z = 2. Hydrogen atoms (missing from the previously-reported structure) were included.

Keywords

levothyroxine sodiumSynthroiddensity functional theoryRietveld refinement
Type
Data Reports
Information
Powder Diffraction , Volume 30 , Issue 4 , December 2015 , pp. 370 - 371
Copyright
Copyright © International Centre for Diffraction Data 2015 

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References

Allen, F. H. (2002). “The Cambridge Structural Database: a quarter of a million crystal structures and rising,” Acta Crystallogr. Sect. B: Struct. Sci. 58, 380–388. CSD Refcode QQQETG01.Google Scholar
Katrusiak, A. and Katrusiak, A. (2004). “Thyroxine revisited,” J. Pharm. Sci. 93(12), 3066–3075.Google Scholar

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