Browse
Submit Data
Databases
API
Help

Dataset Information

36 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Dieth-yl(hy-droxy)ammonium 3-carb-oxy-benzoate.

ABSTRACT: In the title molecular compound, C(4)H(12)NO(+)·C(8)H(5)O(4) (-), the N,N-dieth-yl(hy-droxy)ammonium cation (DTHA) is linked to the 3-carb-oxy-benzoate anion (HBDL) by O-H⋯O and N-H⋯O hydrogen bonds with a graph-set motif R(2) (2)(7). In the crystal, helical chains are formed by O-H⋯O hydrogen bonds, propagating along [010]. The crystal structure is further stabilized by π-π inter-actions between inversion-related HBDL benzene rings [centroid-centroid distance = 3.900 (4) Å] and C-H⋯O inter-actions.

SUBMITTER: Guo Y

PROVIDER: S-EPMC3007967 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

[2-(2-Chloro-phen-yl)-2-hy-droxy-eth-yl](isoprop-yl)ammonium 4-hy-droxy-benzoate.

Project description:The title molecular salt, C(11)H(17)ClNO(+)·C(7)H(5)O(3) (-), was obtained by the reaction of racemic clorprenaline and 4-hy-droxy-benzoic acid. In the crystal, the components are connected by O-H⋯O and N-H⋯O hydrogen bonds, resulting in a two-dimensional hydrogen-bonded network.

| S-EPMC3050334 | biostudies-literature

Dimethyl-ammonium 3-carb-oxy-benzoate.

Project description:The asymmetric unit of the title organic salt, C(2)H(8)N(+)·C(8)H(5)O(4) (-), consists of two dimethyl-ammonium cations and two 3-carb-oxy-benzoate anions. The 3-carb-oxy-benzoate anions are linked via strong inter-molecular and nearly symmetrical O-H?O hydrogen bonds forming infinite chains parallel to [111]. Neighbouring chains are further connected by the dimethyl-ammonium cations via N-H?O bonds, resulting in a double-chain-like structure. The dihedral angles of all carboxylate groups with respect to the phenylene rings are in the range 7.9?(1)-20.48?(9)°.

| S-EPMC3379357 | biostudies-literature

Ammonium 4-(4-carb-oxy-phen-oxy)benzoate.

Project description:The anions of the title salt, NH(4) (+)·HO(2)CC(6)H(4)-O-C(6)H(4)CO(2) (-), are linked by inter-molecular -CO(2)H?O(2)C- hydrogen bonds, forming a polyanionic chain in the crystal; adjacent chains are connected through the ammonium cation into a layer structure, with the ammonium cation serving as hydrogen-bond donor to four carboxyl-ate O atoms. The cation and anion both lie on special positions of 2 site symmetry. In the anion, the rings make a dihedral angle of 65.3?(1)°. The acid H atom is disordered about the special position.

| S-EPMC3011432 | biostudies-literature

Diethyl-ammonium 4-hy-droxy-benzoate.

Project description:In the crystal structure of the title compound, C(4)H(12)N(+)·C(7)H(5)O(3) (-), the cations and anions are linked by N-H⋯O and O-H⋯O hydrogen bonds, leading to the formation of a three-dimensional network.

| S-EPMC3008998 | biostudies-literature

Dimethyl-ammonium 4-hy-droxy-benzoate.

Project description:In the crystal structure of the title compound, C(2)H(8)N(+)·C(7)H(5)O(3) (-), the anions and cations are linked by O-H⋯O and N-H⋯O hydrogen bonds into layers parallel to the ac plane.

| S-EPMC3344562 | biostudies-literature

Tetra-ethyl-ammonium 2-[bis-(4-hy-droxy-phen-yl)meth-yl]benzoate.

Project description:In the title compound, C(8)H(20)N(+)·C(20)H(15)O(4) (-), the benzoate anions are connected by multiple inter-molecular O-H⋯O hydrogen bonds, forming columns propagating along [1[Formula: see text]0]. The hydrogen bonding can be described by two rings with R(2) (2)(22) and R(4) (2)(28) motifs. In the crystal, the tetra-ethyl-ammonium cations are situated between these columns and are linked to them via C-H⋯O inter-actions.

| S-EPMC3238821 | biostudies-literature

Crystal structure of {[2-hy-droxy-2-(3-meth-oxy-phen-yl)cyclo-hex-yl]meth-yl}di-methyl-ammonium benzoate.

Project description:The title compound, C16H26NO2 (+)·C7H5O2 (-), is a benzoate salt of the painkiller Tramadol. The six-membered cyclo-hexane ring of the cation adopts a slightly distorted chair conformation and carries OH and 3-meth-oxy-phenyl substituents at the 2-position and a protonated methyl-aza-niumylmethyl group at the 3-position. In addition, a weak intra-molecular C-H?O hydrogen bond is observed in the cation. In the crystal, weak O-H?O, N-H?O and C-H?O hydrogen bonds link the components into chains along [010]. A C-H?? contact is also observed.

| S-EPMC4645060 | biostudies-literature

5-(Hy-droxy-meth-yl)furan-2-carb-oxy-lic acid.

Project description:In the title compound, C(6)H(6)O(4), the furan ring is nearly coplanar with the carboxyl group, the maximum atomic deviation being 0.0248?(9)?Å. The crystal packing is stabilized by classical O-H?O and weak C-H?O hydrogen bonding.

| S-EPMC3120284 | biostudies-literature

Bis[dieth-yl(hy-droxy)ammonium] benzene-1,4-dicarboxyl-ate.

Project description:In the centrosymmetric title compound, 2C(4)H(12)NO(+)·C(8)H(4)O(4) (2-), two N,N-dieth-yl(hy-droxy)ammonium cations are linked to a benzene-1,4-dicarboxyl-ate dianion by a combination of O-H?O and N-H?O hydrogen bonds, which can be described in graph-set terminology as R(2) (2)(7). The crystal structure is further stabilized by C-H?O hydrogen bonds, leading to the fomation of a ribbon-like network.

| S-EPMC3007286 | biostudies-other

Crystal structure of 4-hy-droxy-pyridin-1-ium 3,5-di-carb-oxy-benzoate.

Project description:The structure of the title salt, C5H6NO(+)·C9H5O6 (-), (I), shows that 4-hy-droxy-pyridine has abstracted an H atom from benzene-1,3,5-tri-carb-oxy-lic acid, yielding a pyridinium cation and carboxyl-ate anion. The two ions form an extensive three-dimensional hydrogen-bonded network throughout the crystal. The hydrogen bonds that comprise the core of the network are considered strong, with O-H⋯O and N-H⋯O donor-to-acceptor distances ranging from 2.533 (2) to 2.700 (2) Å. Packing is further enhanced by π-stacking of the cations and anions with like species [centroid-centroid distance = 3.6206 (13) Å].

| S-EPMC4518931 | 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