Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ACCESS DATA

Json Xml

Publications

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

Similar Datasets

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

Project description:In the title zwitterionic mol-ecule, C(6)H(5)N(5), the tetra-zole and pyridine rings are nearly coplanar, making a dihedral angle of 2.08?(1)°. In the crystal, mol-ecules are connected by classical N-H?N and weak C-H?N hydrogen bonds.

| S-EPMC3050385 | biostudies-other

Hexaaqua-magnesium dibromide 5-(pyridinium-3-yl)tetra-zol-1-ide.

Project description:In the title compound, [Mg(H(2)O)(6)]Br(2)·2C(6)H(5)N(5), the Mg(II) atom, lying on an inversion center, is coordinated by six water mol-ecules in a distorted octa-hedral geometry. The pyridine and tetra-zole rings in the 5-(pyridinium-3-yl)tetra-zol-1-ide zwitterion are nearly coplanar, twisted from each other by a dihedral angle of 5.70?(1)°. The zwitterions, Br anions and complex cations are connected by O-H?Br, O-H?N and N-H?Br hydrogen bonds, leading to the formation of a three-dimensional network.

| S-EPMC3050346 | biostudies-literature

5-(Pyridinium-3-yl)tetra-zol-1-ide hexa-aqua-magnesium dichloride.

Project description:In the title compound, (C(6)H(5)N(5))(2)[Mg(H(2)O)(6)]Cl(2), the asymmetric unit contains one zwitterionic 5-(pyridinium-3-yl)tetra-zol-1-ide mol-ecule, one half of an [Mg(H(2)O)(6)](2+) cation ( symmetry) and one chloride ion. The Mg(II) ion is surrounded by six water mol-ecules, with their O atoms located at the apices, exhibiting a slightly distorted octa-hedral coordination. Mg-O bond lengths range from 2.0526 (14) to 2.0965 (16) Å [mean value = 2.068 Å]. The pyridine and tetra-zole rings are nearly coplanar and only twisted from each other by a dihedral angle of 5.68 (1)°. The zwitterionic organic mol-ecules, anions and cations are connected by O-H⋯Cl, O-H⋯N and N-H⋯Cl hydrogen bonds, leading to the formation of a three-dimensional network.

| S-EPMC3051589 | biostudies-literature

Benzene-1,3,5-tricarb-oxy-lic acid-5-(pyridin-1-ium-3-yl)-5H-1,2,3,4-tetra-zol-5-ide (1/1).

Project description:The asymmetric unit of the title compound, C(6)H(5)N(5)·C(9)H(6)O(6), comprises a full mol-ecule each of neutral trimesic acid (tma) and zwitterionic 5-(pyridin-1-ium-3-yl)-5H-1,2,3,4-tetra-zol-5-ide (ptz). The components are linked into a two-dimensional layer by a combination of O-H?O, O-H?N, N-H?O and N-H?N hydrogen bonds parallel to the (10[Formula: see text]) plane. Layers comprising alternating rows of tma and ptz are linked into a three-dimensional network by C-H?O and ?-? inter-actions between tma and tetra-zolate rings [centroid-centroid distance = 3.763?(2)?Å], and between pyridinium and tetra-zolate rings [centroid-centroid distance = 3.745?(2)?Å].

| S-EPMC3151784 | biostudies-literature

4-(4-Carb-oxy-1,3-thia-zol-2-yl)pyridinium 3-carb-oxy-4-hydroxy-benzene-sulfonate dihydrate.

Project description:In the crystal structure of the title compound, C(9)H(7)N(2)O(2)S(+)·C(7)H(5)O(6)S(-)·2H(2)O, an H atom from the 5-sulfosalicylic acid is transferred to the pyridyl N atom, forming a salt. The dihedral angle between the thiazole and pyridinium rings is 5.909 (5)°. The crystal packing is determined by O-H⋯O and N-H⋯O hydrogen bonds involving water mol-ecules.

| S-EPMC2959449 | biostudies-literature

Hexa-aqua-zinc(II) dinitrate bis-[5-(pyridinium-3-yl)tetra-zol-1-ide].

Project description:Hexa-aqua-zinc(II) dinitrate 5-(pyridinium-3-yl)tetra-zol-1-ide, [Zn(H2O)6](NO3)2·2C6H5N5, crystallizes in the space group P . The asymmetric unit contains one zwitterionic 5-(pyridinium-3-yl)tetra-zol-1-ide mol-ecule, one NO3- anion and one half of a [Zn(H2O)6]2+ cation ( symmetry). The pyridinium and tetra-zolide rings in the zwitterion are nearly coplanar, with a dihedral angle of 5.4 (2)°. Several O-H⋯N and N-H⋯O hydrogen-bonding inter-actions exist between the [Zn(H2O)6]2+ cation and the N atoms of the tetra-zolide ring, and between the nitrate anions and the N-H groups of the pyridinium ring, respectively, giving rise to a three-dimensional network. The 5-(pyridinium-3-yl)tetra-zol-1-ide mol-ecules show parallel-displaced π-π stacking inter-actions; the centroid-centroid distance between adjacent tetra-zolide rings is 3.6298 (6) Å and that between the pyridinium and tetra-zolide rings is 3.6120 (5) Å.

| S-EPMC6127703 | biostudies-literature

3-(1H-Tetra-zol-5-yl)pyridinium 3-(2H-tetra-zol-5-yl)pyridinium dinitrate.

Project description:In the title compound, C(6)H(6)N(5) (+)·NO(3) (-), there are two different isomers of the cation within the asymmetric unit. The dihedral angles between the the pyridinium and tetra-zole rings are 2.54?(15) and 13.36?(18)° in the two cations. In the crystal, the packing of ions is stabilized by N-H?O and N-H?(O,O) hydrogen bonds, forming clusters composed of four ion pairs.

| S-EPMC2969333 | biostudies-literature

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.

Project description:1,3-Diethyl-2-thio-barbituric acid reacts with 2-anisaldehyde to form the Michael addition product 2-anisylbis(1,3-diethyl-2-thio-barbitur-5-yl)methanate, which crystallizes as the title pyridin-ium salt, C(5)H(6)N(+)·C(24)H(29)N(4)O(5)S(2) (-), when it reacts with the pyridine used to catalyse the reaction. There are two independent ion pairs in the crystal structure. The anion features a methine C atom connected to three six-membered rings; one of the rings carries a hydr-oxy group, which engages in hydrogen bonding with the carbonyl group belonging to another ring. The monoclinic unit cell emulates an ortho-rhom-bic unit cell, and is a twin with a minor twin component of 35%.

| S-EPMC2977388 | biostudies-literature

Crystal structure of 3-(3,4,5-tri-meth-oxy-phen-yl)-1,2,3,4-tetra-hydro-cyclo-penta[b]indole-2-carb-oxy-lic acid.

Project description:In the title compound, C21H21NO5, obtained from a Morita-Baylis-Hillman adduct, the hydrogenated five-membered ring adopts a shallow envelope conformation, with the C atom bearing the carb-oxy-lic acid substituent deviating by 0.237 (1) Å from the mean plane of the other four atoms (r.m.s. deviation = 0.007 Å). The dihedral angle between the fused ring system (all atoms; r.m.s. deviation = 0.057 Å) and the pendant trimeth-oxy benzene ring is 66.65 (3)°. The C atoms of the meta-meth-oxy groups lie close to the plane of the benzene ring [deviations = 0.052 (1) and -0.083 (1) Å], whereas the C atom of the para-meth-oxy group is significantly displaced [deviation = -1.289 (1) Å]. In the crystal, carb-oxy-lic acid inversion dimers generate R 2 (2)(8) loops. The dimers are connected by N-H⋯O hydrogen bonds, forming [011] chains. A C-H⋯O inter-action is also observed.

| S-EPMC4459319 | biostudies-literature

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

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data