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N,N-Diethyl-anilinium 2,4-dioxo-5-(2,4,6-trinitro-phen-yl)-1,2,3,4-tetra-hydro-pyrimi-din-6-olate.

ABSTRACT: In the crystal structure of the title mol-ecular salt, C(10)H(16)N(+)·C(10)H(4)N(5)O(9) (-), the components are linked through a N-H?O hydrogen bonds. R(2) (2)(8) ring motifs are formed between inversion-related barbiturate residues. Two intra-moleculer N-H?O hydrogen bonds are observed in the anion. The dihedral angle between 2,4,6-trinitro-phenyl and barbiturate rings is 53.6?(2)°. The N,N-diethyl-amine substituent is disordered and was modeled as two geometrically equivalent conformers with occupancies of 0.737?(2) and 0.273?(2).

SUBMITTER: Buvaneswari M

PROVIDER: S-EPMC3239082 | biostudies-literature | 2011 Dec

REPOSITORIES: biostudies-literature

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N,N-Diethyl-anilinium 2,4-dioxo-5-(2,4,6-trinitro-phen-yl)-1,2,3,4-tetra-hydro-pyrimi-din-6-olate.

Buvaneswari Manickam M Kalaivani Doraisamyraja D

Acta crystallographica. Section E, Structure reports online 20111130 Pt 12

In the crystal structure of the title mol-ecular salt, C(10)H(16)N(+)·C(10)H(4)N(5)O(9) (-), the components are linked through a N-H⋯O hydrogen bonds. R(2) (2)(8) ring motifs are formed between inversion-related barbiturate residues. Two intra-moleculer N-H⋯O hydrogen bonds are observed in the anion. The dihedral angle between 2,4,6-trinitro-phenyl and barbiturate rings is 53.6 (2)°. The N,N-diethyl-amine substituent is disordered and was modeled as two geometrically equivalent conformers with o ...[more]

PMID: 22199930

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