Browse
Submit Data
Databases
API
Help

Dataset Information

32 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Aqua-bis(2,3-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-olato)nickel(II).

ABSTRACT: In the crystal structure of the mononuclear title complex, [Ni(C(10)H(9)N(2)O(2))(2)(H(2)O)], the Ni(II) ion is five-coordinated in a distorted square-pyramidal geometry by two N atoms and two O atoms from 2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-olate ligands and one O atom from a water mol-ecule. O-H?O hydrogen bonds between the coordinated water mol-ecule and the ligand connect adjacent mol-ecules, forming a ribbon parallel to the b axis.

SUBMITTER: Zhang H

PROVIDER: S-EPMC2980000 | biostudies-literature | 2009 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Aqua-bis(2,3-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-olato)nickel(II).

Zhang Huaihong H Sun Yu Y Chen Xiaodan X Yu Fei F Zou Zhihong Z

Acta crystallographica. Section E, Structure reports online 20091204 Pt 1

In the crystal structure of the mononuclear title complex, [Ni(C(10)H(9)N(2)O(2))(2)(H(2)O)], the Ni(II) ion is five-coordinated in a distorted square-pyramidal geometry by two N atoms and two O atoms from 2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-olate ligands and one O atom from a water mol-ecule. O-H⋯O hydrogen bonds between the coordinated water mol-ecule and the ligand connect adjacent mol-ecules, forming a ribbon parallel to the b axis. ...[more]

PMID: 21579947

Similar Datasets

Bis[μ-3-(2-hydroxy-ethyl)-2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-olato-κN,O:O]bis[aquachloridocopper(II)].

Project description:In the dinuclear centrosymmetric copper(II) title compound, [Cu(2)(C(11)H(11)N(2)O(2))(2)Cl(2)(H(2)O)(2)], each Cu(II) ion has a slightly distorted trigonal-bipyramidal geometry and is coordinated by one N and one O atom from one 3-(2-hydroxy-ethyl)-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-olate ligand, another O atom from the second ligand, one water mol-ecule and one Cl atom. The crystal structure involves inter-molecular C-H⋯Cl, O-H⋯Cl and O-H⋯O hydrogen bonds.

| S-EPMC2959477 | biostudies-literature

Hexafluoroisopropyl alcohol mediated synthesis of 2,3-dihydro-4H-pyrido[1,2-a]pyrimidin-4-ones.

Project description:An efficient synthesis of novel 2,3-dihydro-4H-pyrido[1,2-a]pyrimidin-4-ones has been reported. Inexpensive and readily available substrates, environmentally benign reaction condition, and product formation up to quantitative yield are the key features of this methodology. Products are formed by the aza-Michael addition followed by intramolecular acyl substitution in a domino process. The polar nature and strong hydrogen bond donor capability of 1,1,1,3,3,3-hexafluoropropan-2-ol is pivotal in this cascade protocol.

| S-EPMC5090868 | biostudies-literature

6-(2,6-Dimethyl-phen-yl)pyrido[2,3-d]pyrimidin-7-amine.

Project description:In the title compound, C(15)H(14)N(4), the pyrido[2,3-d]pyrimidine system is almost ideally planar (r.m.s. deviation 0.028?Å) with its mean plane almost orthogonal to the 2,6-dimethyl-phenyl plane. The dihedral angle formed by these planes [87.3?(2)°] is close to the predicted value (89.7°) obtained by mol-ecular-mechanics force-field calculations. Only one of the two active amine H atoms participates in hydrogen bonding, which links mol-ecules into centrosymmetric dimers.

| S-EPMC2968671 | biostudies-literature

3-(2-Chloro-ethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one.

Project description:In the title mol-ecule, C(11)H(11)ClN(2)O, the pyrido[1,2-a]pyrimidine ring system is planar (maximum deviation = 0.0148?Å) and the methyl C and carbonyl O atoms are nearly coplanar to it. The chloro-ethyl side chain is in a synclinal conformation, nearly orthogonal to the pyrimidine ring, with a dihedral angle between the chloro-ethyl side chain and the pyrimidine ring of 88.5?(1)°. Weak inter-molecular C-H?N and C-H?Cl hydrogen bonds along with ?-? inter-actions between the pyrimidine and pyridine rings [centroid-centroid distance is 3.538?(2)?Å] form a three-dimensional network. The crystal is a racemic twin with a 0.68?(12):0.32?(12) domain ratio. MOPAC AM1 and density functional theory (DFT) theoretical calculations at the B3-LYP/6-311+G(d,p) level support these observations.

| S-EPMC2977208 | biostudies-literature

Aqua-bis(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-olato)zinc(II) monohydrate.

Project description:The crystal structure of the title compound, [Zn(C(9)H(7)N(2)O(2))(2)(H(2)O)]·H(2)O, involves discrete mononuclear complex mol-ecules. The special positions on the rotation twofold axis are occupied by Zn(II) and O atoms of the coordinated and uncoordinated water mol-ecules. The coordination around the Zn(II) atom can be described as transitional from trigonal-bipyramidal to square-pyramidal. The two chelating 2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-olate ligands and the coordin-ated water mol-ecule form the Zn coordination. O-H⋯O hydrogen bonds between the coordinated water mol-ecule and the ligand and between the uncoordinated water mol-ecule and the ligand dominate the crystal packing.

| S-EPMC2967923 | biostudies-literature

4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetra-hydro-4H-pyrido[1,2-a]pyrimidin-3-yl)eth-yl]piperidinium nitrate.

Project description:In the risperidone cation of the title compound, C(23)H(28)FN(4)O(2) (+)·NO(3) (-), the piperidine ring adopts a chair conformation and the tetra-hydro-pyridine ring is disordered over two orientations in a 0.620?(11):0.380?(11) ratio. N-H?O, C-H?O and C-H?F hydrogen bonds are present in the crystal structure.

| S-EPMC2969342 | biostudies-literature

Spiro-[cyclo-pentane-1,2'(1'H)-pyrido[2,3-d]pyrimidin]-4'(3'H)-one.

Project description:The title compound, C(11)H(13)N(2)O, was obtained by cyclo-condensation of 2-amino-pyridine-3-carbonitrile with cyclo-penta-none. The mol-ecule is built up from two fused six-membered rings and one five-membered ring linked through a spiro C atom. Both the pyrimidine and the cyclo-pentane rings adopt envelope conformations. In the crystal structure, mol-ecules are linked by inter-molecular N-H⋯O hydrogen bonds.

| S-EPMC3008029 | biostudies-literature

6'-Bromo-1'H-spiro-[cyclo-hexane-1,2'-pyrido[2,3-d]pyrimidin]-4'(3'H)-one.

Project description:The title compound, C(12)H(14)BrN(3)O, is built up from two fused six-membered rings and one six-membered ring linked through a spiro C atom. The hydro-pyrimidine ring has an envelope conformation and the cyclo-hexane ring is in a chair conformation. In the crystal, mol-ecules are linked by N-H?O and N-H?N hydrogen bonds, forming a mol-ecular tape along the b axis.

| S-EPMC3254517 | biostudies-literature

Tetra-aqua-[3-oxo-1,3-bis-(pyridinium-2-yl)propan-1-olato]nickel(II) tribromide dihydrate.

Project description:The crystal structure of the title compound, [Ni(C13H11N2O2)(H2O)4]Br3·2H2O, contains an octa-hedral NiII atom coordinated to the enol form of 1,3-di-pyridyl-propane-1,3-dione (dppo) and four water mol-ecules. Both pyridyl rings on the ligand are protonated, forming pyridinium rings and creating an overall ligand charge of +1. The protonated nitro-gen-containing rings are involved in hydrogen-bonding inter-actions with neighoring bromide anions. There are many additional hydrogen-bonding inter-actions involving coordinated water mol-ecules on the NiII atom, bromide anions and hydration water mol-ecules.

| S-EPMC7001841 | biostudies-literature

3-(2-Chloro-ethyl)-2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidinium 2,4,6-trinitro-phenolate.

Project description:In the cation of the title salt, C(11)H(12)ClN(2)O(+)·C(6)H(2)N(3)O(7) (-), the chloro-ethyl side chain is in a syn conformation, nearly orthogonal to the pyrimidine ring, with a dihedral angle of 78.9?(6)° between the plane of the chloro-ethyl chain and the pyrimidine ring. The dihedral angle between the fused rings is 4.3?(3)°. In the picrate anion, the benzene mean plane makes dihedral angles of 26.7?(1), 33.6?(2) and 5.3?(6)° with the two o-NO(2) groups and the p-NO(2) group, respectively. Extensive hydrogen-bond inter-actions occur between the cation-anion pair which help to establish the crystal packing. A three-center O?(H,H)-(N,C) acceptor hydrogen bond is observed between the phenolate O atom of the picrate anion and the amine and methyl groups of the cation. An N-H?(O,O) bifurcated hydrogen bond is observed between the amine group and two O atoms from the phenolate and o-NO(2) groups.

| S-EPMC2970075 | 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