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Crystal structure of folic acid dihydrate, C29H29N2O6(H2O)2

Published online by Cambridge University Press:  20 October 2014

James A. Kaduk ,
Cyrus E. Crowder  and
Kai Zhong
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
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
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Abstract

The crystal structure of folic acid dihydrate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Folic acid dihydrate crystallizes in space group P212121 (#19) with a = 7.275 78(3), b = 8.632 17(4), c = 32.417 19(22) Å, V = 2035.985(18) Å3, and Z = 4. The structure is dominated by a three-dimensional network of hydrogen bonds. The dicarboxylic acid side chain occurs in a bent conformation, helping explain the ability of folate derivatives to coordinate metal cations. The powder pattern has been submitted to ICDD for inclusion in future releases of the Powder Diffraction File™.

Keywords

folic acidpowder diffractionRietvelddensity functional
Type
Technical Articles
Information
Powder Diffraction , Volume 30 , Issue 1 , March 2015 , pp. 52 - 56
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Copyright
Copyright © International Centre for Diffraction Data 2014 

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