Browse
Submit Data
Databases
API
Help

Dataset Information

18 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Bis(7-amino-1,2,4-triazolo[1,5-a]pyrimidin-4-ium) bis-(oxalato-κO,O)cuprate(II) dihydrate.

ABSTRACT: The structure of the title ionic compound, (C(5)H(6)N(5))(2)[Cu(C(2)O(4))(2)]·2H(2)O, consists of a centrosymmetric copper(II) oxalate dianion, two monoprotonated mol-ecules of the adenine analog 7-amino-1,2,4-triazolo[1,5-a]pyrimidine (7atp) and two water mol-ecules of crystallization. The Cu(II) ion, located on an inversion center, exhibits a sligthly distorted square-planar coordination geometry, in which two oxalate anions bind in a bidentate fashion. The triazolopyrimidine ligand is protonated at the N atom in position 4, instead of its most basic N atom in position 3. This fact may be explained by the network stability, which is provided through the formation of a two-dimensional wave-like network parallel to (50[Formula: see text]) by N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds. These nets are further connected via C-H⋯O inter-actions.

SUBMITTER: Caballero AB

PROVIDER: S-EPMC3246957 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Bis(4-amino-pyridinium) bis-(oxalato-?O,O')cuprate(II) dihydrate.

Project description:The Cu(II) atom in the title salt, (C(5)H(7)N(2))(2)[Cu(C(2)O(4))(2)]·2H(2)O, is located on a center of inversion and is chelated by two oxalate groups in a square-planar coordination geometry. The cation, anion and water mol-ecules inter-act through hydrogen bonds, forming a three-dimensional hydrogen-bonded network.

| S-EPMC2915147 | biostudies-literature

3-Methyl-4-(2-phenyl-1,2,4-triazolo[1,5-a]pyrimidin-7-yl)furazan.

Project description:In the title mol-ecule, C14H10N6O, the planes of the methyl-furazan fragment and the phenyl ring attached to the triazolo-pyrimidine bicycle are twisted from the mean plane of the bicycle at angles of 45.92?(5) and 5.45?(4)°, respectively. In the crystal, ?-? inter-actions, indicated by short distances [in the range 3.456?(3)-3.591?(3)?Å] between the centroids of the five- and six-membered rings of neighbouring mol-ecules, link the mol-ecules into stacks propagating along the c-axis direction.

| S-EPMC3884314 | biostudies-literature

Bis(cyanato-?N)bis-(5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidine-?N)zinc.

Project description:In the title complex, [Zn(NCO)(2)(C(7)H(8)N(4))(2)], the Zn(II) ion exhibits a distorted tetra-hedral coordination geometry. The coordination environment is formed by two 5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidine (dmtp) ligands, coordinated through the N atom in position 3, and two cyanate anions inter-acting by their N atoms. Supra-molecular dimers are generated by stacking inter-actions between the pyrimidine rings of two ligands related by an inversion center [centroid-centroid distance = 3.5444?(18)?Å].

| S-EPMC3052141 | biostudies-literature

Ethyl 2-(2-amino-5-methyl-1,2,4-triazolo[1,5-a]pyrimidin-7-yl)acetate.

Project description:The nine-membered fused-ring of the title compound, C(10)H(13)N(5)O(2), is approximately planar [maximum deviation = 0.012?(1)?Å]; the bond angle at the methylene C atom is 111.33?(10)°. In the crystal, the amino group forms hydrogen bonds to the N atoms of the triazole rings of adjacent mol-ecules, generating a ribbon running along the a axis.

| S-EPMC3254570 | biostudies-literature

2-Oxo-1,2-dihydro-pyrimidin-3-ium di-?-chlorido-bis-{dichloridobis[pyrimidin-2(1H)-one-?N]cuprate(II)} dihydrate.

Project description:The asymmetric unit of the title compound, (C(4)H(5)N(2)O)(2)[Cu(2)Cl(6)(C(4)H(4)N(2)O)(2)]·2H(2)O, consists of one cation, one half of a centrosymmetric dianion and one water mol-ecule. The centrosymmetric dianion formed by dimerization in the crystal structure has neutral pyrimidin-2-one ligands coordinated to each copper(II) centre through Cu-N bonds. The Cu atoms each have a distorted trigonal bipyramidal geometry, with the N atom of the pyrimidin-2-one ligand in an axial position, and dimerize by sharing two equatorial Cl atoms. N-H?Cl, O-H?Cl and N-H?O hydrogen bonds connect the anions, cations and water mol-ecules, forming a three-dimensional network.

| S-EPMC2961836 | biostudies-other

Bis(2-methyl-1H-imidazol-3-ium) naphthalene-1,5-disulfonate dihydrate.

Project description:The asymmetric unit of the title organic salt, 2C(4)H(7)N(2) (+)·C(10)H(6)O(6)S(2) (2-)·2H(2)O, consists of a 2-methyl-imidazolium cation, a half of a naphthalene-1,5-disulfonate anion, which lies about a center of symmetry, and a water mol-ecule. In the crystal, N-H?O and O-H?O hydrogen bonds link the cations, anions and water mol-ecules into the layers parallel to (111).

| S-EPMC3379225 | biostudies-literature

Bis(imidazo[1,2-<i>a</i>]pyridin-1-ium) tetra-chlorido-cuprate(II) dihydrate.

Project description:In the title salt, (C7H7N2)2[CuCl4]·2H2O, the Cu2+ cation is coordinated by four Cl atoms and adopts a distorted tetra-hedral geometry. Two mol-ecules of imidazo[1,2-a]pyridine are protonated ensuring electrical neutrality. O-H?Cl and N-H?O hydrogen bonds link the organic and the inorganic moieties, leading to a self-organized hydrated hybrid structure.

| S-EPMC5290564 | biostudies-literature

4,7-Phenanthrolinium perchlorate-5-methyl-1,2,4-triazolo[1,5-a]pyrimidin-7(4H)-one-water (1/1/2).

Project description:The asymmetric unit of the title compound, C(12)H(9)N(2) (+)·ClO(4) (-)·C(6)H(6)N(4)O·2H(2)O, contains a monoprotonated 4,7-phenanthrolinium (47phen) cation, a perchlorate anion balancing its charge, a neutral mol-ecule of 5-methyl-1,2,4-triazolo[1,5-a]pyrimidin-7(4H)-one (HmtpO) and two inter-stitial water mol-ecules. In the crystal structure, the acidic H atoms of 47phenH(+) and HmtpO form strong hydrogen bonds with the water mol-ecules, which in turn act as hydrogen-bond donors, forming links between them and towards the carbonyl O atom of HmtpO, the non-protonated N atom of 47phen(+) and one of the O atoms of the anion.

| S-EPMC2979915 | biostudies-literature

2-Amino-5-methyl-3-(2-oxo-2-phenyl-eth-yl)-7-phenyl-4,5,6,7-tetra-hydro-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium bromide ethanol monosolvate.

Project description:In the title compound, C20H22N5O(+)·Br(-)·C2H6O, the tetra-hydro-pyrimidine ring of the bicyclic cation adopts a half-chair conformation with an equatorial orientation of the phenyl and methyl substituents. The amino group is nearly coplanar with the 1,2,4-triazole ring [interplanar angle = 4.08?(8)°] and has a slightly pyramidal configuration. The mean planes of the triazole ring and the benzene ring of the phenacyl group form a dihedral angle of 88.58?(7)°. In the crystal, N-H?Br, N-H?O and O-H?Br hydrogen bonds link the cations, anions and ethanol mol-ecules into layers parallel to the bc plane.

| S-EPMC3790443 | biostudies-literature

Bis(5-amino-3-carb-oxy-1H-1,2,4-triazol-4-ium) sulfate dihydrate.

Project description:The crystal structure of the title compound, 2C(3)H(5)N(4)O(2) (+)·SO(4) (2-)·2H(2)O, displays a three-dimensional framework in which mixed infinite chains [oriented parallel to (510) and ([Formula: see text]10)] inter-fere, forming tunnels extending parallel to the c axis. Inter-molecular O-H⋯O, N-H⋯O and O-H⋯N hydrogen bonds ensure the unity of the structure and generate centrosymmetric R(4) (4)(14) and R(4) (2)(8) rings. The S atom lies on a twofold axis.

| S-EPMC3089095 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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