Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2,6-Dihy-droxy-4-oxo-2-(pyridin-1-ium-3-yl)-4H-1,3,2-benzodioxaborinin-2-ide 0.67-hydrate.

ABSTRACT: The asymmetric unit of the title compound, C12H10BNO5·0.67H2O, contains three independent pyridinylboronic acid esters adopting zwitterionic forms and two water mol-ecules. The six-membered heterocyclic rings in the boronic esters have half-chair conformations and the deviations of the B atoms from the boronate mean planes range from 0.456?(3) to 0.657?(3)?Å. All of the B atoms have tetra-hedral coordination environments, with B-O and B-C bond lengths of 1.446?(4)-1.539?(3) and 1.590?(5)-1.609?(5)?Å, respectively. In the crystal, the ester and water mol-ecules are linked into a three-dimensional network by a large number of O-H?O, N-H?O and C-H?O hydrogen bonds. The crystal packing is further accomplished by ?-? inter-actions, with centroid-centroid distances of 3.621?(4)-3.787?(4)?Å.

SUBMITTER: Garcia-Grajeda BA

PROVIDER: S-EPMC3998600 | biostudies-literature | 2014 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2,6-Dihy-droxy-4-oxo-2-(pyridin-1-ium-3-yl)-4H-1,3,2-benzodioxaborinin-2-ide 0.67-hydrate.

Garcia-Grajeda Blanca A BA Höpfl Herbert H Guerrero-Alvarez Jorge A JA Campos-Gaxiola José J JJ Cruz-Enríquez Adriana A

Acta crystallographica. Section E, Structure reports online 20140305 Pt 4

The asymmetric unit of the title compound, C12H10BNO5·0.67H2O, contains three independent pyridinylboronic acid esters adopting zwitterionic forms and two water mol-ecules. The six-membered heterocyclic rings in the boronic esters have half-chair conformations and the deviations of the B atoms from the boronate mean planes range from 0.456 (3) to 0.657 (3) Å. All of the B atoms have tetra-hedral coordination environments, with B-O and B-C bond lengths of 1.446 (4)-1.539 (3) and 1.590 (5)-1.609 ( ...[more]

PMID: 24826112

Similar Datasets

2,2-Difluoro-4-phenyl-1,3,2-dioxaborolo[4,5-c]chromen-5-ium-2-ide.

Project description:In the crystal, the inversely oriented mol-ecules of the title compound, C(15)H(9)BF(2)O(3), form stacks along the a axis via ?-? inter-actions between parallel phenyl-chromenium fragments. Linked by a network of C-H?F inter-actions, the stacks form layers in the ac plane that are dispersively stabilized in the crystal structure. Two F atoms bonded to the B atom are located in the plane perpendicular to the planar skeleton of the mol-ecule made rigid by two intra-molecular C-H?O inter-actions.

| S-EPMC3011699 | biostudies-literature

4-[2-(Pyridin-1-ium-4-yl)eth-yl]pyridin-1-ium bis-(2,6-di-nitro-benzoate).

Project description:The asymmetric unit of the title salt, C12H14N2 (2+)·2C7H3N2O6 (-), comprises half a 4-[2-(pyridin-1-ium-4-yl)eth-yl]pyridin-1-ium dication, being disposed about a centre of inversion, and a 2,6-di-nitro-benzoate anion, in a general position. In the anion, the carboxyl-ate group is inclined to the benzene ring [dihedral angle = 85.45?(9)°], whereas near-coplanar and twisted arrangements are found for the nitro groups [O-N-C-C torsion angles = 179.80?(14) and 20.2?(2)°]. In the crystal, three-component aggregates sustained by charge-assisted N(+)-H?O(-) hydrogen bonds are found and these are consolidated into a three-dimensional architecture by C-H?O and ?-? [inter-centroid distances = 3.6796?(14) and 3.7064?(14)?Å] inter-actions.

| S-EPMC3884282 | biostudies-literature

3-(2,6-Dimethyl-anilino)imidazo[1,2-a]pyridin-1-ium perchlorate.

Project description:The structure of the organic cation in the title compound, C(15)H(16)N(3) (+)·ClO(4) (-), contains two essentially planar rings. Mean planes fitted through all non-H atoms of each ring system have an r.m.s. deviation of 0.019?Å for the imidazole-based ring and 0.016?Å for the 2,6-dimethyl-phenyl ring. The angle between the two planes is 86.76?(2)°. In the crystal structure, N-H?O inter-actions form a one-dimensional chain, which propagates in the b-axis direction. C-H?O inter-actions are also found in the crystal packing.

| S-EPMC3089197 | biostudies-literature

2,6-Diamino-4-oxo-3,4-dihydropyrim-idin-1-ium chloride dihydrate.

Project description:In the crystal structure of the title compound, C(4)H(7)N(4)O(+)·Cl(-)·2H(2)O, adjacent cations are connected to one another through N-H⋯O hydrogen bonds, forming infinite chains along the b axis. These chains are further hydrogen bonded to the chloride anions and water mol-ecules, resulting in a three-dimensional network. The pyrimidine rings of adjacent mol-ecules are arranged in an anti-parallel manner above each other with centroid-centroid distances of 3.435 (1) Å, indicative of π-π inter-actions.

| S-EPMC3007964 | biostudies-literature

Bis(2,6-diamino-pyridin-1-ium) hexa-aqua-cobalt(II) disulfate dihydrate.

Project description:In the title compound, (C(5)H(8)N(3))(2)[Co(H(2)O)(6)](SO(4))(2)·2H(2)O, the complete complex cation is generated by crystallographic inversion symmetry, such that the Co(II) cation is octa-hedrally coordinated by six water mol-ecules. The organic cation is essentially planar, with a maximum deviation of 0.013?(1)?Å. In the crystal structure, the ions and mol-ecules are linked into a pseudo-layered three-dimensional supra-molecular network via O-H?O and N-H?O hydrogen bonds. Weak inter-molecular ?-? inter-actions further stabilize the crystal structure [centroid-centroid distance = 3.5231?(4)?Å].

| S-EPMC3007492 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 2-amino-3-hy-droxy-pyridin-1-ium 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxa-thia-zin-3-ide.

Project description:The asymmetric unit of the title compound, C5H7N2O+·C4H4NO4S-, contains one cation and one anion. The 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxa-thia-zin-3-ide anion adopts an envelope conformation with the S atom as the flap. In the crystal, the anions and cations are held together by N-H?O, N-H?N, O-H?O and C-H?O hydrogen bonds, thus forming a three-dimensional structure. The Hirshfeld surface analysis and fingerprint plots reveal that the crystal packing is dominated by O?H/H?O (43.1%) and H?H (24.2%) contacts.

| S-EPMC7133025 | biostudies-literature

catena-Poly[[[dichlorido(pyridin-1-ium-3-yl)arsenic(III)]-?-chlorido] mono-hydrate].

Project description:The crystal structure of the title compound, {[AsCl3(C5H5N)]·H2O} n , is characterized by polymeric chains consisting of alternating arsenic and chlorine atoms running parallel to the a axis. O-H?Cl and N-H?O hydrogen bonds mediated by non-coordinating water mol-ecules assemble these chains into a three-dimensional framework. The As(III) atom, the atoms of the pyridinium ring and the water O atom have m site symmetry and the bridging Cl atom has site symmetry 2. This is the first reported organotrichloro-arsenate(III) in which arsenic adopts a ?-octa-hedral fivefold coordination.

| S-EPMC3588707 | biostudies-literature

N-(2,6-Dimethyl-anilino)-5,6-dihydro-4H-1,3-thia-zin-3-ium chloride monohydrate.

Project description:In the title compound, alternatively called xylazine hydro-chloride monohydrate, C(12)H(17)N(2)S(+)·Cl(-)·H(2)O, the six-membered thia-zine ring is in a half-chair conformation. In the crystal structure, six component centrosymmetric clusters are formed via inter-molecular O-H?Cl, N-H?O and N-H?Cl hydrogen bonds involving xylazine cations, chloride anions and water mol-ecules.

| S-EPMC2961393 | biostudies-literature

Hydroxonium hydrate tris-(2,4,6-tri-amino-1,3,5-triazin-1-ium) bis-[bis-(pyri-dine-2,6-dicarboxyl-ato)cuprate(II)] pyridine-2,6-dicarboxylic acid hexa-hydrate.

Project description:The reaction of copper(II) nitrate hexa-hydrate with pyridine-2,6-dicarboxylic acid (pydcH(2)) and 2,4,6-triamino-1,3,5-triazine (melamine) in aqueous solution in a 1:2:2 molar ratio gave the title compound, (H(5)O(2))(C(3)H(7)N(6))(3)[Cu(C(7)H(3)NO(4))(2)](2)·C(7)H(5)NO(4)·6H(2)O. The hydroxonium hydrate (H(5)O(2))(+), also known as the Zundel cation, resides on a twofold rotation axis. The O-H distance is 1.274?(14)?Å, the O?O distance is 2.518?(5)?Å, and the O-H-O angle is 162?(8)°. One of the melamine H(+) cations, the uncoordinated pydcH(2), and two water mol-ecules also reside on crystallographic twofold axes. The Cu(II) atom has a tetra-gonally distorted octa-hedral coordination environment. The structure features extensive hydrogen bonding, with 21 distinct inter-actions. There is also a centrosymmetric C=O?? inter-action with an O?centroid distance of 3.288?(3)?Å. The structure is similar to a mixed-valence manganese(II/III) structure but shows inter-esting differences in the metal-atom coordination. One of the water molecules is equally disordered with respect to a twofold axis.

| S-EPMC2968149 | biostudies-literature

Intra- and inter-molecular proton transfer in 2,6-diamino-pyridinium 4-hy-droxy-pyridin-1-ium-2,6-dicarboxyl-ate.

Project description:Chelidamic acid (4-hy-droxy-pyridine-2,6-dicarb-oxy-lic acid) and 2,6-diamino-pyridine react to form the title salt, C(5)H(8)N(3) (+)·C(7)H(4)NO(5) (-); there are two formula units in the asymmetric unit. The pyridine N atom of 2,6-diamino-pyridine is protonated whereas chelidamic acid is deprotonated at both carboxyl-ate groups but protonated at the N atom; the reaction involves intra- and inter-molecular proton transfer. In the crystal, each 2,6-diamino-pyridinium cation participates in five strong N-H⋯O hydrogen bonds (including one bifurcated hydrogen bond). The crystal structure also features strong O-H⋯O hydrogen bonds between the chelidamate anions, leading to chains along the a axis.

| S-EPMC3470218 | 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