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Synchrotron powder diffraction, X-ray absorption and 1H nuclear magnetic resonance data for hypoxanthine, C5H4N4O

Published online by Cambridge University Press:  13 August 2015

Joel Reid ,
Toby Bond ,
Shiliang Wang ,
Jigang Zhou  and
Anguang Hu
Joel Reid*
Affiliation:
Canadian Light Source, 44 Innovation Boulevard, Saskatoon, SK, Canada S7N 2V3
Toby Bond
Affiliation:
Canadian Light Source, 44 Innovation Boulevard, Saskatoon, SK, Canada S7N 2V3
Shiliang Wang
Affiliation:
Defence Research & Development Canada Suffield, Medicine Hat, AB, Canada T1A 8K6
Jigang Zhou
Affiliation:
Canadian Light Source, 44 Innovation Boulevard, Saskatoon, SK, Canada S7N 2V3
Anguang Hu
Affiliation:
Defence Research & Development Canada Suffield, Medicine Hat, AB, Canada T1A 8K6
*
a)Author to whom correspondence should be addressed. Electronic mails: joel.reid@lightsource.ca, joelwreid@gmail.com
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Abstract

Synchrotron powder X-ray diffraction, X-ray absorption spectroscopy (XAS), and proton nuclear magnetic resonance (1H-NMR) data have been used to examine the structure of hypoxanthine, 1,7-dihydro-6H-purin-6-one (C5H4N4O), a purine base that participates in numerous metabolic processes. XAS and 1H-NMR spectroscopy were used to determine that hypoxanthine was present in its keto form (both in solid state and dissolved in an organic solvent). Rigid body refinement was performed with the Rietveld software package GSAS yielding triclinic lattice parameters of a = 7.1179 (2) Å, b = 9.7830 (3) Å, c = 10.4009 (3) Å, α = 58.876 (1)°, β = 67.609 (1)°, and γ = 71.937 (2)° (C5H4N4O, Z = 4, space group P$\bar 1$).

Keywords

hypoxanthinesynchrotronpowder diffractionX-ray absorption spectroscopynuclear magnetic resonance
Type
New Diffraction Data
Information
Powder Diffraction , Volume 30 , Issue 3 , September 2015 , pp. 278 - 285
Copyright
Copyright © International Centre for Diffraction Data 2015 

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