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Crystal structure of ceftriaxone sodium hemiheptahydrate, C18H16N8O7S3Na2(H2O)3.5

Published online by Cambridge University Press:  25 August 2020

Diana Gonzalez ,
Joseph T. Golab ,
Jan Y. Eilert ,
Rong Wang  and
James A. Kaduk Open the ORCID record for James A. Kaduk [Opens in a new window]
Diana Gonzalez
Affiliation:
Illinois Mathematics and Science Academy, 1500 Sullivan Rd., Aurora60506-1000, Illinois, USA
Joseph T. Golab
Affiliation:
Illinois Mathematics and Science Academy, 1500 Sullivan Rd., Aurora60506-1000, Illinois, USA
Jan Y. Eilert
Affiliation:
Illinois Institute of Technology, 3101 S. Dearborn St., Chicago60616, Illinois, USA
Rong Wang
Affiliation:
Illinois Institute of Technology, 3101 S. Dearborn St., Chicago60616, Illinois, USA
James A. Kaduk*
Affiliation:
Illinois Institute of Technology, 3101 S. Dearborn St., Chicago60616, Illinois, USA North Central College, 131 S. Loomis St., Naperville60540, Illinois, USA
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
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Abstract

The crystal structure of ceftriaxone sodium hemiheptahydrate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Ceftriaxone sodium hemiheptahydrate crystallizes in the space group C2 (#5) with a = 30.56 492(16), b = 4.75 264(2), c = 18.54 978(16) Å, β = 90.3545(6), V = 2694.562(21) Å3, and Z = 4. Both Na exhibit trigonal bipyramidal coordination. Prominent in the structure are alternating Na/O and organic layers perpendicular to the c-axis. There are many O–H⋯O hydrogen bonds involving the water molecules and the ionized portions of the anion. There are a surprising number of C–H⋯S hydrogen bonds, as well as C–H⋯N and C–H⋯O hydrogen bonds. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™.

Keywords

ceftriaxone sodiumRocephinpowder diffractionRietveld refinementdensity functional theory
Type
New Diffraction Data
Information
Powder Diffraction , Volume 35 , Issue 3 , September 2020 , pp. 206 - 212
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Copyright
Copyright © 2020 International Centre for Diffraction Data

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