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Redetermination of 3-deaza-uracil.

Portalone G - Acta Crystallogr Sect E Struct Rep Online (2008)

Bottom Line: It has been redetermined, providing a significant increase in the precision of the derived geometric parameters.The asymmetric unit comprises a planar 4-enol tautomer having some degree of delocalization of π-electron density through the mol-ecule.In the crystal structure, the mol-ecules are connected into chains by two strong O-H⋯O and N-H⋯O hydrogen bonds between the OH and NH groups and the carbonyl O atom.

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Affiliation: Chemistry Department, "Sapienza" University of Rome, P.le A. Moro, 5, I-00185 Rome, Italy.

ABSTRACT
The crystal structure of the title compound, 4-hydr-oxy-2-pyridone, C(5)H(5)NO(2), which has been the subject of several determinations using X-rays and neutron diffraction, was first reported by Low & Wilson [Acta Cryst. (1983). C39, 1688-1690]. It has been redetermined, providing a significant increase in the precision of the derived geometric parameters. The asymmetric unit comprises a planar 4-enol tautomer having some degree of delocalization of π-electron density through the mol-ecule. In the crystal structure, the mol-ecules are connected into chains by two strong O-H⋯O and N-H⋯O hydrogen bonds between the OH and NH groups and the carbonyl O atom.

No MeSH data available.


The molecular structure of (I), showing the atom-labelling scheme. Displacements ellipsoids are at the 50% probability level.
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Fap1: The molecular structure of (I), showing the atom-labelling scheme. Displacements ellipsoids are at the 50% probability level.


Redetermination of 3-deaza-uracil.

Portalone G - Acta Crystallogr Sect E Struct Rep Online (2008)

The molecular structure of (I), showing the atom-labelling scheme. Displacements ellipsoids are at the 50% probability level.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC2961372&req=5

Fap1: The molecular structure of (I), showing the atom-labelling scheme. Displacements ellipsoids are at the 50% probability level.
Bottom Line: It has been redetermined, providing a significant increase in the precision of the derived geometric parameters.The asymmetric unit comprises a planar 4-enol tautomer having some degree of delocalization of π-electron density through the mol-ecule.In the crystal structure, the mol-ecules are connected into chains by two strong O-H⋯O and N-H⋯O hydrogen bonds between the OH and NH groups and the carbonyl O atom.

View Article: PubMed Central - HTML - PubMed

Affiliation: Chemistry Department, "Sapienza" University of Rome, P.le A. Moro, 5, I-00185 Rome, Italy.

ABSTRACT
The crystal structure of the title compound, 4-hydr-oxy-2-pyridone, C(5)H(5)NO(2), which has been the subject of several determinations using X-rays and neutron diffraction, was first reported by Low & Wilson [Acta Cryst. (1983). C39, 1688-1690]. It has been redetermined, providing a significant increase in the precision of the derived geometric parameters. The asymmetric unit comprises a planar 4-enol tautomer having some degree of delocalization of π-electron density through the mol-ecule. In the crystal structure, the mol-ecules are connected into chains by two strong O-H⋯O and N-H⋯O hydrogen bonds between the OH and NH groups and the carbonyl O atom.

No MeSH data available.