Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Amino-1-(2-carboxyl-atoeth-yl)pyrimidin-1-ium monohydrate.

ABSTRACT: In the title structure, C(7)H(9)N(3)O(2)·H(2)O, there are two formula units in the asymmetric unit. The mol-ecule is a zwitterion, containing a quaternary N atom and a deprotonated carboxyl group, with C-O distances in the range 1.256?(2)-1.266?(3)?Å. The two independent mol-ecules form a hydrogen-bonded R(2) (2)(16) dimer about an approximate inversion center via N-H?O hydrogen bonds, with N?O distances of 2.766?(2) and 2.888?(2)?Å. O-H?O hydro-gen bonds involving the water mol-ecules and additional N-H?O hydrogen bonds link these dimers, forming double chains.

SUBMITTER: Sparrow CR

PROVIDER: S-EPMC3011485 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-Amino-1-(2-carboxyl-atoeth-yl)pyrimidin-1-ium monohydrate.

Sparrow Christopher R CR Walker Edwin H EH Fronczek Frank R FR

Acta crystallographica. Section E, Structure reports online 20101113 Pt 12

In the title structure, C(7)H(9)N(3)O(2)·H(2)O, there are two formula units in the asymmetric unit. The mol-ecule is a zwitterion, containing a quaternary N atom and a deprotonated carboxyl group, with C-O distances in the range 1.256 (2)-1.266 (3) Å. The two independent mol-ecules form a hydrogen-bonded R(2) (2)(16) dimer about an approximate inversion center via N-H⋯O hydrogen bonds, with N⋯O distances of 2.766 (2) and 2.888 (2) Å. O-H⋯O hydro-gen bonds involving the water mol-ecules and addit ...[more]

PMID: 21589454

Similar Datasets

2-Amino-5-(4-carboxyl-atophen-yl)-pyridinium monohydrate.

Project description:The title compound, C(12)H(10)N(2)O(2)·H(2)O, crystallizes as a zwitterion in which the pyridine N atom is protonated and the carb-oxy -OH group is deprotonated. The benzene and pyridinium rings are inclined with a dihedral angle of 6.63 (5)° between them. In the crystal, inter-molecular O-H⋯O and N-H⋯O hydrogen-bonding inter-actions link adjacent mol-ecules into a two-dimensional double layered supra-molecular network.

| S-EPMC3435761 | biostudies-literature

2-(4-Amino-phen-yl)-3,4,5,6-tetra-hydro-pyrimidin-1-ium chloride.

Project description:In the title compound, C(10)H(14)N(3) (+)·Cl(-), the tetra-hydro-pyridinium ring of the cation, which adopts a slightly distorted envelope conformation, is disordered over two orientations with an occupancy ratio of 0.653 (5):0.347 (5). The amidinium fragment of the major conformer is twisted relative to the benzene ring by 22.5 (6)° and the two C-N bond lengths of this fragment are similar [1.3228 (16) and 1.319 (2) Å]. In the crystal, the chloride anions are involved in three N-H⋯Cl hydrogen bonds, which link the components into a two-dimensional hydrogen-bonded network parallel to (010).

| S-EPMC3344492 | biostudies-literature

Bis(2-amino-4-methyl-6-oxo-3,6-di-hydro-pyrimidin-1-ium) sulfate monohydrate.

Project description:In the title hydrated mol-ecular salt, 2C5H8N3O(+)·SO4 (2-)·H2O, the components are linked by N-H?Os and Ow-H?Os (s = sulphate, w = water) hydrogen bonds, generating a layer by a+b+c and 2a-b translations. The cations are arranged nearly in parallel and show displaced ?-? stacking centroid-centroid distance = 4.661?(2)?Å between adjacent layers.

| S-EPMC4120550 | biostudies-literature

1-(2-Carb-oxy-eth-yl)-3-(carboxyl-atometh-yl)-2-ethyl-benzimidazol-1-ium monohydrate.

Project description:In the title compound, C14H16N2O4·H2O, three substituent groups are located on the same side of the benzimidazole ring plane. In the crystal, O-H⋯O hydrogen bonds and π-π stacking between parallel imidazole rings [centroid-centroid distance = 3.858 (4) Å] link the mol-ecules into a three-dimensional supra-molecular structure.

| S-EPMC3629598 | biostudies-literature

Poly[[diaqua[μ(5)-(R,S)-2-({2-[(1,2-di-carboxyl-atoeth-yl)amino]-eth-yl}amino)-butane-dioato]cobaltate(III)sodium] di-hydrate].

Project description:In the asymmetric unit of the title coordination polymer, {[CoNa(C(10)H(12)N(2)O(8))(H(2)O)(2)]·2H(2)O}(n), the Co(II) ion is coord-inated in a distorted octa-hedral environment, defined by two N atoms and four carboxyl-ate O atoms. Two Co(II) ions and two 2-({2-[(1,2-dicarboxyl-atoeth-yl)amino]-eth-yl}amino)-butane-dio-ate (EDDS) ligands form a dimeric complex dianion [Co(2)(EDDS)(2)]. These dimeric units are connected via Na(+) ions, forming a three-dimensional polymeric structure. In the crystal, the ligand N-H groups and the coordinated and solvent water mol-ecules are involved in inter-molecular N-H⋯O and O-H⋯O hydrogen bonding, reinforcing the three-dimensional polymeric structure.

| S-EPMC3246970 | biostudies-literature

3-(4-Carb-oxy-5-carboxyl-ato-1H-imidazol-2-yl)pyridin-1-ium monohydrate.

Project description:In the zwitterionic mol-ecule of the title compound, C(10)H(7)N(3)O(4)·H(2)O, one carboxyl group is deprotonated and the pyridine N atom is protonated. The pyridinium and imidazole rings form a dihedral angle of 5.23 (1)°. An intramolecular O-H⋯O hydrogen bond occurs. In the crystal, inter-molecular N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds link the zwitterions and water mol-ecules into sheets parallel to (102).

| S-EPMC3051609 | biostudies-literature

Bis(2-amino-pyrimidin-1-ium) sulfate.

Project description:In the title compound, 2C(4)H(6)N(3) (+)·SO(4) (2-), the cations are each essentially planar with r.m.s. deviations of the fitted atoms of 0.008 and 0.002?Å. In the crystal, adjacent ions are linked by N-H?O, C-H?O and C-H?N hydrogen bonds, forming a three-dimensional network.

| S-EPMC3470301 | biostudies-literature

1,3-Bis[(5-amino-furan-2-yl)meth-yl]-3,4,5,6-tetra-hydro-pyrimidin-1-ium hexa-fluoro-phosphate.

Project description:The asymmetric unit of the title salt, C16H21N2O2 (+)·PF6 (-), contains half of the whole ion pair, which has crystallographic mirror symmetry. Two F atoms related by the mirror plane are disordered over two sites of equal occupancy. The dihedral angle between the central ring and the furan ring is 59.3 ()°. In the crystal, the anions and cations are linked through C-H⋯F inter-actions, forming a three-dimensional network.

| S-EPMC3793810 | biostudies-literature

2-Amino-4,6-dimethyl-pyrimidin-1-ium chloride.

Project description:In the title compound, C6H10N3(+)·Cl(-), the cation is essentially planar with an r.m.s. deviations of the fitted atoms of 0.008 Å. In the crystal, adjacent ions are linked by weak N-H⋯Cl hydrogen bonds involving the pyrimidine and amine N atoms, forming a three-dimensional network. C-H⋯π inter-actions between the methyl and pyrimidine groups and π-π stacking [centroid-centroid distance = 3.474 (1) Å] between parallel pyrimidine ring systems are also observed.

| S-EPMC3588968 | biostudies-literature

Bis[2-(4-amino-phen-yl)-4,5-dihydro-1H-imidazol-3-ium] dichloride monohydrate.

Project description:The asymmetric unit of the title compound, 2C(9)H(12)N(3) (+)·2Cl(-)·H(2)O, comprises two mol-ecules, two chloride anions and one mol-ecule of crystal water. In the imidazolinium ring, the protonation contributes to delocalization of the positive charge over the two C-N bonds. Both chloride anions are acceptors of four hydrogen bonds in a flattened tetra-hedron environment. The donors are NH(2) groups, the NH groups of the imidazolinium rings and the water mol-ecule. These hydrogen bonds and N-H⋯O(H(2)O) hydrogen bonds form a three-dimensional network.

| S-EPMC3239081 | 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