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5-Fluoro-1-(3-metylbutano-yl)pyrimidine-2,4(1H,3H)-dione.

ABSTRACT: The 3-methyl-butanoyl group and the 5-fluoro-uracil unit of the title compound, C(9)H(11)FN(2)O(3), are essentially coplanar, with the carbonyl group oriented towards the ring CH group and away from the nearer ring carbonyl group. The 3-methyl-butanoyl (C=)C-N-C=O torsion angle of 9.6?(2)° is comparable to that in structurally related compounds. In the solid state, two inversion-related mol-ecules form N-H?O hydrogen bonds to generate an inter-molecular R(2) (2)(8) ring. The crystal structure also diplays intra- and inter-molecular C-H?O inter-actions.

SUBMITTER: Lehmler HJ

PROVIDER: S-EPMC2961032 | biostudies-literature | 2008 Mar

REPOSITORIES: biostudies-literature

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5-Fluoro-1-(3-metylbutano-yl)pyrimidine-2,4(1H,3H)-dione.

Lehmler Hans-Joachim HJ Parkin Sean S

Acta crystallographica. Section E, Structure reports online 20080312 Pt 4

The 3-methyl-butanoyl group and the 5-fluoro-uracil unit of the title compound, C(9)H(11)FN(2)O(3), are essentially coplanar, with the carbonyl group oriented towards the ring CH group and away from the nearer ring carbonyl group. The 3-methyl-butanoyl (C=)C-N-C=O torsion angle of 9.6 (2)° is comparable to that in structurally related compounds. In the solid state, two inversion-related mol-ecules form N-H⋯O hydrogen bonds to generate an inter-molecular R(2) (2)(8) ring. The crystal structure al ...[more]

PMID: 21202094

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