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Triethyl-ammonium 2,4-dinitro-phenyl-barbiturate.

ABSTRACT: In the title mol-ecular salt [systematic name: triethylammonium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrim-idin-4-olate], C(6)H(16)N(+)·C(10)H(5)N(4)O(7) (-), the cation and anion are linked by an N-H?O hydrogen bond. In the crystal, inversion-related barbiturate rings are centrosymmetrically connected through pairs of N-H?O hydrogen bonds, forming R(2) (2)(8)R(2) (2)(8) ring motifs.

SUBMITTER: Kalaivani D

PROVIDER: S-EPMC2970263 | biostudies-literature | 2009 Sep

REPOSITORIES: biostudies-literature

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Triethyl-ammonium 2,4-dinitro-phenyl-barbiturate.

Kalaivani Doraisamyraja D Malarvizhi Rangasamy R

Acta crystallographica. Section E, Structure reports online 20090926 Pt 10

In the title mol-ecular salt [systematic name: triethylammonium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrim-idin-4-olate], C(6)H(16)N(+)·C(10)H(5)N(4)O(7) (-), the cation and anion are linked by an N-H⋯O hydrogen bond. In the crystal, inversion-related barbiturate rings are centrosymmetrically connected through pairs of N-H⋯O hydrogen bonds, forming R(2) (2)(8)R(2) (2)(8) ring motifs. ...[more]

PMID: 21577990

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Project description:The mol-ecular structure of the title salt, C6H16N(+)·C20H11N6O12S(-), shows a planar geometry of the benzamido-phen-yl-sulfonyl moiety, with a dihedral angle of 1.59?(9)° between the aromatic ring planes. The central ring and the aromatic ring of the other dinitro-benzamide group are nearly perpendicular, making a dihedral angle of 89.55?(9)°. All nitro groups lie almost in plane with the associated aromatic rings, the O-N-C-C torsion angles ranging from 9.2?(2) to 24.3?(2)°. In the crystal, strong anion-anion N-H?O and anion-cation hydrogen bonds form inversion dimers stacked along the a axis. Less prominent anion-anion C-H?O inter-actions lead to the formation of a three-dimensional network including anion-anion dimers as well as anion-anion chains along [100?].

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