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Crystal structures of cefdinir, C14H13N5O5S2, and cefdinir sesquihydrate C14H13N5O5S2(H2O)1.5

Published online by Cambridge University Press:  31 July 2019

Austin M. Wheatley ,
James A. Kaduk Open the ORCID record for James A. Kaduk [Opens in a new window] ,
Amy M. Gindhart  and
Thomas N. Blanton Open the ORCID record for Thomas N. Blanton [Opens in a new window]
Austin M. Wheatley
Affiliation:
North Central College, 131 S. Loomis St., Naperville IL 60540, USA
James A. Kaduk*
Affiliation:
North Central College, 131 S. Loomis St., Naperville IL 60540, USA Illinois Institute of Technology, 3101 S. Dearborn St., Chicago IL 60616, 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 structures of cefdinir and cefdinir sesquihydrate have been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Cefdinir crystallizes in space group P21 (#4) with a = 5.35652(4), b = 19.85676(10), c = 7.57928(5) Å, β = 97.050(1) °, V = 800.061(6) Å3, and Z = 2. Cefdinir sesquihydrate crystallizes in space group C2 (#5) with a = 23.98775(20), b = 5.01646(3), c = 15.92016(12) Å, β = 109.4470(8) °, V = 1806.438(16) Å3, and Z = 4. The cefdinir molecules in the anhydrous crystal structure and sesquihydrate have very different conformations. The two conformations are similar in energy. The hydrogen bonding patterns are very different in the two structures, and the sesquihydrate is more stable than expected from the sum of the energies of cefdinir and cefdinir sesquihydrate, the result of additional hydrogen bonding. The powder patterns are included in the Powder Diffraction File™ as entries 00-066-1604 (cefdinir) and 00-066-1605 (cefdinir sesquihydrate).

Keywords

cefdinirOmnicef®powder diffractionRietveld refinementdensity functional theory
Type
New Diffraction Data
Information
Powder Diffraction , Volume 34 , Issue 3 , September 2019 , pp. 267 - 278
Copyright
Copyright © International Centre for Diffraction Data 2019 

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