Browse
Submit Data
Databases
API
Help

Dataset Information

48 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Methyl-propan-2-aminium 4-hy-droxy-benzoate.

ABSTRACT: In the crystal of the title mol-ecular salt, C(4)H(12)N(+)·C(7)H(5)O(3) (-), the cation is linked to three nearby anions by N-H⋯O hydrogen bonds. An O-H⋯O hydrogen bond between anions further consolidates the packing.

SUBMITTER: Yu SL

PROVIDER: S-EPMC3006923 | biostudies-literature | 2010 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-Methyl-propan-2-aminium 4-hy-droxy-benzoate.

Yu Shu-Lan SL

Acta crystallographica. Section E, Structure reports online 20100618 Pt 7

In the crystal of the title mol-ecular salt, C(4)H(12)N(+)·C(7)H(5)O(3) (-), the cation is linked to three nearby anions by N-H⋯O hydrogen bonds. An O-H⋯O hydrogen bond between anions further consolidates the packing. ...[more]

PMID: 21587926

Similar Datasets

N-[2-(2-Chloro-phen-yl)-2-hy-droxy-eth-yl]propan-2-aminium 4-methyl-benzoate.

Project description:The title compound, C(11)H(17)ClNO(+)·C(8)H(7)O(2) (-), was obtained by the reaction of chlorprenaline {or 1-(2-chloro-phen-yl)-2-[(1-methyl-eth-yl)amino]-ethanol} and p-toluic acid. The chlorpren-aline is twisted moderately with a C-C-C-C torsion angle of 109.6 (2)°. The two mol-ecules are linked by classical O-H⋯O and N-H⋯O hydrogen bonds. Further N-H⋯O hydrogen bonds link two of these units into dimers.

| S-EPMC2983265 | biostudies-literature

N-[2-(2-Chloro-phen-yl)-2-hy-droxy-eth-yl]propan-2-aminium benzoate.

Project description:In the title compound, C(11)H(17)ClNO(+)·C(7)H(5)O(2) (-), obtained by the reaction of chlorprenaline {or 1-(2-chlorophenyl)-2-[(1-methylethyl)amino]ethanol} and benzoic acid, the chlorprenaline is twisted moderately [C-C-C-C torsion angle = -76.00 (17)°] compared with related compounds. The mol-ecules as usual form dimers. In the crystal structure, the two components are connected by classical O-H⋯O and N-H⋯O hydrogen bonds.

| S-EPMC3009367 | biostudies-literature

1,3-Dihy-droxy-2-(hy-droxy-meth-yl)propan-2-aminium formate.

Project description:The title compound, C(4)H(12)NO(3) (+)·CHO(2) (-), was obtained from 1,3-dihy-droxy-2-(hy-droxy-meth-yl)propan-2-aminium acetate and ethyl formate. In the crystal, the cations and anions are held together by inter-molecular N-H⋯O and O-H⋯O hydrogen bonds.

| S-EPMC3089189 | biostudies-literature

2-Methyl-propan-2-aminium 2-(meth-oxy-carbon-yl)benzoate.

Project description:In the title compound, C(4)H(12)N(+)·C(9)H(7)O(4) (-), two C atoms and the N atom of the cation lie on a mirror plane, while all the atoms of the anion are disordered about a mirror plane. In the crystal, N-H⋯O hydrogen bonds link the components into chains along [010]. In the anion, the mean planes of the methoxycarbonyl and carboxylate groups form dihedral angles of 83.0 (2) and 83.2 (2)°, respectively, with the aromatic ring.

| S-EPMC3201413 | biostudies-literature

Methyl 5-bromo-2-hy-droxy-benzoate.

Project description:The title compound, C(8)H(7)BrO(3), is almost planar (r.m.s. deviation for the non-H atoms = 0.055 Å). In the crystal, O-H⋯O hydrogen bonds link the mol-ecules into C(6) chains propagating in [010]. Very weak aromatic π-π inter-actions [centroid-centroid distances = 3.984 (5) and 3.982 (5) Å] also occur.

| S-EPMC3344579 | biostudies-literature

4-Methyl-pyridinium 4-hy-droxy-benzoate.

Project description:In the crystal structure of the title salt, C(6)H(8)N(+)·C(7)H(5)O(3) (-), the anions and cations are linked by classical N-H⋯O hydrogen bonds. The anions are connected by pairs of C-H⋯O hydrogen bonds into inversion dimers and further linked by classical O-H⋯O hydrogen bonds. Weak π-π inter-actions [centroid-centroid distances = 3.740 (3) and 3.855 (3) Å] also occur. The dihedral angle between the CO(2) (-) group and the benzene ring to which it is attached is 20.95 (8)°.

| S-EPMC3569806 | biostudies-literature

Methyl 4-bromo-3-hy-droxy-benzoate.

Project description:In the title compound, C(8)H(7)BrO(3), the meth-oxy-carbonyl group is twisted at a dihedral angle of 8.06 (4)° with respect to the benzene ring. In the crystal, mol-ecules are connected by O-H⋯O hydrogen bonds into helical chains running along the b axis.

| S-EPMC3050187 | biostudies-literature

Crystal structures of the 1:1 salts of 2-amino-4-nitro-benzoate with each of (2-hy-droxy-eth-yl)di-methyl-aza-nium, tert-but-yl(2-hy-droxy-eth-yl)aza-nium and 1,3-dihy-droxy-2-(hy-droxy-meth-yl)propan-2-aminium.

Project description:The crystal and mol-ecular structures of the title mol-ecular salts, C4H12NO+·C7H5N2O4 -, (I), C6H16NO+·C7H5N2O4 -, (II), and C4H12NO3 +·C7H5N2O4 -, (III), are described. The common feature of these salts is the presence of the 2-amino-4-nitro-benzoate anion, which exhibit non-chemically significant variations in the conformational relationships between the carboxyl-ate and nitro groups, and between these and the benzene rings they are connected to. The number of ammonium-N-H H atoms in the cations increases from one to three in (I) to (III), respectively, and this variation significantly influences the supra-molecular aggregation patterns in the respective crystals. Thus, a linear supra-molecular chain along [100] sustained by charge-assisted tertiary-ammonium-N-H⋯O(carboxyl-ate), hy-droxy-O-H⋯O(carboxyl-ate) and amino-N-H⋯O(carboxyl-ate) hydrogen-bonds is apparent in the crystal of (I). Chains are connected into a three-dimensional architecture by methyl-C-H⋯O(hy-droxy) and π-π inter-actions, the latter between benzene rings [inter-centroid separation = 3.5796 (10) Å]. In the crystal of (II), a supra-molecular tube propagating along [901] arises as a result of charge-assisted secondary-ammonium-N-H⋯O(carboxyl-ate) and hy-droxy-O-H⋯O(carboxyl-ate) hydrogen-bonding. These are connected by methyl-ene- and methyl-C-H⋯O(nitro) and π-π stacking between benzene rings [inter-centroid separation = 3.5226 (10) Å]. Finally, double-layers parallel to (100) sustained by charge-assisted ammonium-N-H⋯O(carboxyl-ate), ammonium-N-H⋯O(hy-droxy) and hy-droxy-O-H⋯O(carboxyl-ate) hydrogen-bonds are apparent in the crystal of (III). These are connected in a three-dimensional architecture by amine-N-H⋯O(nitro) hydrogen-bonds.

| S-EPMC6281114 | biostudies-literature

Methyl 2-(4-hy-droxy-benzo-yl)benzoate.

Project description:In the title compound, C(15)H(12)O(4), the dihedral angle between the benzene rings is 64.0 (6)°. In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds, forming C(8) chains propagating in [10[Formula: see text]] and the packing is reinforced by weak C-H⋯O inter-actions.

| S-EPMC3213449 | biostudies-literature

Dimethyl 5,5'-methyl-enebis(2-hy-droxy-benzoate).

Project description:In the title compound, C(17)H(16)O(6), the two methyl salicylate moieties are related by crystallographic twofold rotational symmetry with the two benzene rings close to being perpendicular [inter-ring dihedral angle = 86.6 (8)°]. Intra-molecular phenolic O-H⋯O hydrogen bonds with carboxyl O-atom acceptors are present, with these groups also involved in centrosymmetric cyclic inter-molecular O-H⋯O hydrogen-bonding associations [graph set R(2) (2)(4)], giving infinite chains extending across (101).

| S-EPMC3344530 | 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