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5-[1-(Carb-oxy-meth-yl)pyridinium-4-yl]-1,2,3,4-tetra-zol-1-ide.

ABSTRACT: In the title compound, C(8)H(7)N(5)O(2), the tetra-zole and pyridine rings are twisted from each other by a dihedral angle of 17.97?(1)°. The zwitterionic mol-ecules are connected by O-H?N hydrogen bonds into a chain parallel to [20]. Further C-H?O and C-H?N hydrogen bonds link the chains, building up a three-dimensional network.

SUBMITTER: Feng LP

PROVIDER: S-EPMC3011701 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature

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5-[1-(Carb-oxy-meth-yl)pyridinium-4-yl]-1,2,3,4-tetra-zol-1-ide.

Feng Li-Ping LP Zhao Liang L

Acta crystallographica. Section E, Structure reports online 20101127 Pt 12

In the title compound, C(8)H(7)N(5)O(2), the tetra-zole and pyridine rings are twisted from each other by a dihedral angle of 17.97 (1)°. The zwitterionic mol-ecules are connected by O-H⋯N hydrogen bonds into a chain parallel to [20]. Further C-H⋯O and C-H⋯N hydrogen bonds link the chains, building up a three-dimensional network. ...[more]

PMID: 21589588

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5-(Pyridinium-4-yl)-1H-1,2,3,4-tetra-zol-1-ide.

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Pyridinium 5-[(1,3-diethyl-6-hydr-oxy-4-oxo-2-thioxo-1,2,3,4-tetra-hydro-pyrimidin-5-yl)(2-methoxy-phen-yl)meth-yl]-1,3-diethyl-4,6-dioxo-2-thioxopyrimidin-5-ide.

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Crystal structures of the three closely related compounds: bis-[(1<i>H</i>-tetra-zol-5-yl)meth-yl]nitramide, tri-amino-guanidinium 5-({[(1<i>H</i>-tetra-zol-5-yl)meth-yl](nitro)-amino}-meth-yl)tetra-zol-1-ide, and di-ammonium bis-[(tetra-zol-1-id-5-yl)meth-yl]nitramide monohydrate.

Project description:In the mol-ecule of neutral bis-[(1H-tetra-zol-5-yl)meth-yl]nitramide, (I), C4H6N10O2, there are two intra-molecular N-H⋯O hydrogen bonds. In the crystal, N-H⋯N hydrogen bonds link mol-ecules, forming a two-dimensional network parallel to (-201) and weak C-H⋯O, C-H⋯N hydrogen bonds, and inter-molecular π-π stacking completes the three-dimensional network. The anion in the molecular salt, tri-amino-guanidinium 5-({[(1H-tetra-zol-5-yl)meth-yl](nitro)-amino}-meth-yl)tetra-zol-1-ide, (II), CH9N6+·C4H5N10O2-, displays intra-molecular π-π stacking and in the crystal, N-H⋯N and N-H⋯O hydrogen bonds link the components of the structure, forming a three-dimensional network. In the crystal of di-ammonium bis-[(tetra-zol-1-id-5-yl)meth-yl]nitramide monohydrate, (III), 2NH4+·C4H4N10O22-·H2O, O-H⋯N, N-H⋯N, and N-H⋯O hydrogen bonds link the components of the structure into a three-dimensional network. In addition, there is inter-molecular π-π stacking. In all three structures, the central N atom of the nitramide is mainly sp2-hybridized. Bond lengths indicate delocalization of charges on the tetra-zole rings for all three compounds. Compound (II) was found to be a non-merohedral twin and was solved and refined in the major component.

| S-EPMC5499290 | biostudies-literature

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