Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Diaqua-(5-carb-oxy-benzene-1,3-dicarboxyl-ato-?O(1))[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydro-pyrido[2,3-d]pyrimidine-6-carboxyl-ato-?(2)O(5),O(6)]zinc monohydrate.

ABSTRACT: In the title compound, [Zn(C(14)H(17)N(5)O(3))(C(9)H(4)O(6))(H(2)O)(2)]·H(2)O, the complex mol-ecule exists in a zwitterionic form. The Zn(II) ion exhibits a distorted tetra-gonal-pyramidal geometry, being coordinated by two O atoms from the zwitterionic 8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydro-pyrido[2,3-d]pyrimidine-6-carboxyl-ate (L) ligand, one O atom from the 5-carb-oxy-benzene-1,3-dicarboxyl-ate dianion, [Hbtc](2-), and two O atoms from two aqua ligands. In the crystal, N-H?O and O-H?O hydrogen bonds link the components into a three-dimensional structure. The crystal packing exhibits ?-? inter-actions between the aromatic rings, with centroid-centroid distances in the range 3.466?(3)-3.667?(3)?Å.

SUBMITTER: Ye ZL

PROVIDER: S-EPMC3569215 | biostudies-literature | 2013 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Diaqua-(5-carb-oxy-benzene-1,3-dicarboxyl-ato-κO(1))[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydro-pyrido[2,3-d]pyrimidine-6-carboxyl-ato-κ(2)O(5),O(6)]zinc monohydrate.

Ye Zhong-Li ZL Xin Guang-Hua GH Zhang Fu-Tian FT Xiao Dong-Rong DR

Acta crystallographica. Section E, Structure reports online 20130131 Pt 2

In the title compound, [Zn(C(14)H(17)N(5)O(3))(C(9)H(4)O(6))(H(2)O)(2)]·H(2)O, the complex mol-ecule exists in a zwitterionic form. The Zn(II) ion exhibits a distorted tetra-gonal-pyramidal geometry, being coordinated by two O atoms from the zwitterionic 8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydro-pyrido[2,3-d]pyrimidine-6-carboxyl-ate (L) ligand, one O atom from the 5-carb-oxy-benzene-1,3-dicarboxyl-ate dianion, [Hbtc](2-), and two O atoms from two aqua ligands. In the crystal, N-H⋯O and ...[more]

PMID: 23424417

Similar Datasets

Diaqua-bis-[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydro-pyrido[2,3-d]pyrimidine-6-carboxyl-ato]copper(II) bis[4-(4-carboxyphenoxy)benzoate].

Project description:In the title compound, [Cu(C(14)H(17)N(5)O(3))(2)(H(2)O)(2)](C(14)H(9)O(5))(2), the Cu(2+) atom, located on an inversion centre, exhibits a distorted octa-hedral geometry, coordinated by four O atoms from two pipemidic acid ligands in equatorial positions and two water mol-ecules in axial positions. The pipemidic acid ligand acts a bidentate ligand and the single deprotonated 4,4'-oxydibenzoic acid acts as an anion. Classical N-H⋯O and O-H⋯O hydrogen bonds are present in the crystal structure.

| S-EPMC3052055 | biostudies-literature

Poly[bis-[8-ethyl-5-oxo-2-(piperazin-1-yl)-5,8-dihydro-pyrido[2,3-d]pyrimidine-6-carboxyl-ato]cadmium].

Project description:The title layered coordination polymer, [Cd(C(14)H(16)N(5)O(3))(2)](n) or [Cd(ppa)(2)](n), where ppa is 8-ethyl-5-oxo-2-(piperazin-1-yl)-5,8-dihydro-pyrido[2,3-d]pyrimidine-6-carboxyl-ate, was syn-thesized under hydro-thermal conditions. The Cd(II) atom (site symmetry 2) exhibits a distorted cis-CdN(2)O(4) octa-hedral geometry defined by two N-monodentate and two O,O'-bidentate ppa monoanions. The extended two-dimensional structure resulting from the bridging ppa species is a grid lying parallel to (001). An N-H?O hydrogen bond helps to establish the crystal packing.

| S-EPMC3009211 | biostudies-literature

Bis[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydro-pyrido[2,3-d]pyrimidine-6-carb-oxy-lic acid] 2,5-dicarb-oxy-benzene-1,4-di-carboxyl-ate octa-hydrate.

Project description:The asymmetric unit of the title compound, 2C(14)H(18)N(5)O(3) (+)·C(10)H(5)O(8) (2-)·8H(2)O, contains one [H(2)ppa](+)cation, one half of an [H(2)btec](2-) anion (H(4)btec = 1,2,4,5-benzene-tetra-carb-oxy-lic acid and Hppa = 8-ethyl-5-oxo-2-piperazin-1-yl-5,8-dihydro-pyrido[2,3-d]pyrimidine-6-carb-oxy-lic acid) that is completed by inversion symmetry and four water mol-ecules. In the crystal, the mol-ecules are connected by inter-molecular hydrogen-bonding inter-actions and π-π stacking between the benzene rings of the [H(2)btec](2-) anion and the pyrimidine rings of the [H(2)ppa](+) cation [centroid-centroid distance = 3.597 (3) Å], generating a three-dimensional supra-molecular structure.

| S-EPMC3099930 | biostudies-literature

Poly[[bis-[?(2)-8-ethyl-5-oxo-2-(piperazin-1-yl)-5,8-dihydro-pyrido[2,3-d]pyrimidine-6-carboxyl-ato]zinc(II)] dihydrate].

Project description:The title compound, {[Zn(C(14)H(16)N(5)O(3))(2)]·2H(2)O}(n) or [Zn(ppa)(2)]·2H(2)O}(n), where ppa = 8-ethyl-5,8-dihydro-5-oxo-2-(1-piperazin-yl)-pyrido(2,3-d)-pyrimidine-6-carboxyl-ate, was synthesized under hydro-thermal conditions. The Zn(II) atom (site symmetry ) exhibits a distorted trans-ZnN(2)O(4) octa-hedral geometry defined by two monodentate N-bonded and two bidentate O,O-bonded ppa monoanions. The extended two-dimensional structure arising from this connectivity is a square grid and the disordered uncoordinated water mol-ecules occupy cavities within the grid. An N-H?O hydrogen bond occurs.

| S-EPMC2970219 | biostudies-literature

Poly[[bis-[?(2)-8-ethyl-5-oxo-2-(piperazin-1-yl)-5,8-dihydro-pyrido[2,3-d]pyrimidine-6-carboxyl-ato]cobalt(II)] dihydrate].

Project description:The title compound, {[Co(C(14)H(16)N(5)O(3))(2)]·2H(2)O}(n) or [Co(ppa)(2)]·2H(2)O}(n), where ppa denotes the 8-ethyl-5-oxo-2-(piperazin-1-yl)-5,8-dihydro-pyrido[2,3-d]pyrimidine-6-carb-ox-yl-ate anion, was synthesized under hydro-thermal conditions. The Co(II) atom (site symmetry ) exhibits a distorted trans-CoN(2)O(4) octa-hedral geometry defined by two monodentate N-bonded and two bidentate O,O'-bonded ppa anions. The extended two-dimensional structure is a square grid, which is consolidated by N-H?O hydrogen bonds. The disordered uncoordinated water mol-ecules occupy cavities within the grid.

| S-EPMC2971434 | biostudies-literature

Diaqua-(5-carb-oxy-benzene-1,3-dicarboxyl-ato-κO,O)(6,6'-dimethyl-2,2'-bipyridine-κN,N')nickel(II) hepta-hydrate.

Project description:In the title compound, [Ni(C(9)H(4)O(6))(C(12)H(12)N(2))(H(2)O)(2)]·7H(2)O, the Ni(II) atom is six-coordinated by two O atoms from a chelating carboxyl-ate group of a 5-carb-oxy-benzene-1,3-dicarboxyl-ate ligand, two O atoms of two water mol-ecules and two N atoms from a 6,6'-dimethyl-2,2'-bipyridine ligand in a distorted octa-hedral geometry. The compound exhibits a three-dimensional supra-molecular structure composed of the complex mol-ecules and lattice water mol-ecules, which are linked together by inter-molecular O-H⋯O hydrogen bonds and partly overlapping π-π inter-actions between the pyridine and benzene rings [centroid-centroid distances = 3.922 (2) and 3.921 (2) Å]. One of the lattice water mol-ecules is disordered over two positions in an occupancy ratio of 0.521 (6):0.479 (6).

| S-EPMC3200942 | biostudies-literature

Poly[[bis-[μ(2)-8-ethyl-5-oxo-2-(piperazin-1-yl)-5,8-dihydro-pyrido[2,3-d]pyrimidine-6-carboxyl-ato]manganese(II)] dihydrate].

Project description:In the title compound, {[Mn(C(14)H(16)N(5)O(3))(2)]·2H(2)O}(n), the Mn(II) atom (site symmetry ) exhibits a distorted trans-MnN(2)O(4) octa-hedral geometry defined by two monodentate N-bonded and two bidentate O,O'-bonded 8-ethyl-5-oxo-2-(piperazin-1-yl)-5,8-dihydro-pyrido[2,3-d]pyrimidine-6-carboxyl-ate anions. An N-H⋯O hydrogen bond is present in the crystal structure. The extended two-dimensional structure is a square grid and the disordered uncoordinated water mol-ecules occupy cavities within the grid.

| S-EPMC2961022 | biostudies-literature

Poly[bis-[?(2)-8-ethyl-5-oxo-2-(piperazin-1-yl)-5,8-dihydro-pyrido[2,3-d]pyrimidine-6-carboxyl-ato]nickel(II)].

Project description:The title compound, [Ni(C(14)H(16)N(5)O(3))(2)](n) or [Ni(ppa)(2)](n), where ppa is 8-ethyl-5-oxo-2-(piperazin-1-yl)-5,8-dihydro-pyrido[2,3-d]pyrimidine-6-carboxyl-ate, was synthesized under hydro-thermal conditions. The Ni(II) atom (site symmetry ) exhibits a distorted trans-NiN(2)O(4) octa-hedral geometry defined by two monodentate N-bonded and two bidentate O,O'-bonded ppa monoanions. The extended two-dimensional structure is a square grid. An inter-molecular N-H?O hydrogen bond occurs.

| S-EPMC2979888 | biostudies-other

Diaqua-bis(2-methyl-1H-imidazol-3-ium-4,5-dicarboxyl-ato-?O,O')magnesium.

Project description:The title compound, [Mg(C(6)H(5)N(2)O(4))(2)(H(2)O)(2)], was prepared by reaction of Mg(NO(3))(2) and 2-methyl-1H-imidazole-4,5-dicarboxylic acid under hydro-thermal conditions. The Mg(II) atom lies on an inversion centre and displays a distorted octa-hedral coordination geometry. An extended three-dimensional network of inter-molecular O-H?O and N-H?O hydrogen bonds stabilizes the crystal structure.

| S-EPMC2969309 | biostudies-literature

(2-Amino-pyrimidine-?N)diaqua(pyridine-2,6-dicarboxyl-ato-?O,N,O)-nickel(II) monohydrate.

Project description:The reaction of Ni(NO(3))(2)·6H(2)O with pyridine-2,6-dicarboxylic acid, NaOH and 2-amino-pyrimidine in aqueous solution leads to the formation of the title complex, [Ni(C(7)H(3)NO(4))(C(4)H(5)N(3))(H(2)O)(2)]·H(2)O. The Ni(II) ion is coordinated by one N and two O atoms of the tridentate chelating pyridine-2,6-dicarboxyl-ate anion, one heterocyclic N atom of the 2-amino-pyrimidine ligand, and two water mol-ecules. The resulting geometry for the [NiN(2)O(4)] coordination environment can be described as distorted octa-hedral. One uncoord-inated water mol-ecule completes the asymmetric unit. Extensive O-H?O and N-H?O hydrogen-bonding inter-actions between the NH(2) group of 2-amino-pyrimidine, carboxyl-ate groups, and coordinated and uncoordinated water mol-ecules contribute to the formation of a three-dimensional supra-molecular structure.

| S-EPMC2979663 | 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