ChemInform Abstract: AN X-RAY CRYSTALLOGRAPHIC, PROTON NUCLEAR MAGNETIC RESONANCE, AND MNDO SCF-MO CONFORMATIONAL STUDY OF O-SUBSTITUTED N-BENZYLBENZOTHIOHYDROXAMIC ACIDS

1985 ◽  
Vol 16 (1) ◽  
Author(s):  
A. M. LOBO ◽  
S. PRABHAKAR ◽  
M. A. SANTOS ◽  
H. S. RZEPA ◽  
D. J. WILLIAMS
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Proton Nuclear Magnetic Resonance ◽  
Conformational Study ◽  
X Ray ◽  
Nuclear Magnetic

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

2015 ◽  
Vol 30 (3) ◽  
pp. 278-285 ◽  
Author(s):  
Joel Reid ◽  
Toby Bond ◽  
Shiliang Wang ◽  
Jigang Zhou ◽  
Anguang Hu
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Proton Nuclear Magnetic Resonance ◽  
Keto Form ◽  
Purine Base ◽  
X Ray ◽  
H Nmr ◽  
Synchrotron Powder Diffraction ◽  
X Ray Absorption ◽  
Nuclear Magnetic

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$\bar 1$).

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