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2-[(E)-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetra-hydro-pyrimidin-5-yl)imino-meth-yl]pyridinium chloride monohydrate.

ABSTRACT: The title compound, C(12)H(14)N(5)O(2) (+)·Cl(-)·H(2)O, is the monohydrate of the hydro-chloride of an oxopurine-derived Schiff base in which protonation took place at the pyridine N atom. The organic cation is essentially planar (r.m.s. of all fitted non-H atoms = 0.0373?Å). In the crystal, N-H?O and N-H?Cl hydrogen bonds as well as C-H?O and C-H?Cl contacts connect the different entities into a three-dimensional network. The shortest centroid-centroid distance between two pyrimidine rings is 3.6364?(9)?Å.

SUBMITTER: Booysen I

PROVIDER: S-EPMC3200829 | biostudies-other | 2011 Sep

REPOSITORIES: biostudies-other

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2-[(E)-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetra-hydro-pyrimidin-5-yl)imino-meth-yl]pyridinium chloride monohydrate.

Booysen Irvin I Ismail Muhammed M Gerber Thomas T Hosten Eric E Betz Richard R

Acta crystallographica. Section E, Structure reports online 20110827 Pt 9

The title compound, C(12)H(14)N(5)O(2) (+)·Cl(-)·H(2)O, is the monohydrate of the hydro-chloride of an oxopurine-derived Schiff base in which protonation took place at the pyridine N atom. The organic cation is essentially planar (r.m.s. of all fitted non-H atoms = 0.0373 Å). In the crystal, N-H⋯O and N-H⋯Cl hydrogen bonds as well as C-H⋯O and C-H⋯Cl contacts connect the different entities into a three-dimensional network. The shortest centroid-centroid distance between two pyrimidine rings is 3 ...[more]

PMID: 22065128

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