Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Feng H

PROVIDER: S-EPMC3009367 | biostudies-other | 2010

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

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

Feng Hai H Zhou Ya Jian YJ Xing Bin Tao BT Qi Yang Guang YG Wu Zheng Z

Acta crystallographica. Section E, Structure reports online 20101023 Pt 11

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. ...[more]

PMID: 21589084

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

[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

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

Project description: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.

| S-EPMC3006923 | biostudies-literature

2-(4-Chloro-phen-yl)-2-oxoethyl 4-hy-droxy-benzoate.

Project description:The title compound, C(15)H(11)ClO(4), consists of a chloro-benzene ring and a phenol ring which are linked together by a 1,4-dioxo-2-oxabutane-1,4-diyl group. The dihedral angle between the chloro-benzene and phenol rings is 65.70?(11)°. In the crystal, inter-molecular O-H?O hydrogen bonds link the mol-ecules into chains along [010].

| S-EPMC3201459 | 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 ?-? 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 ?-? 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

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

2,3-Dibromo-3-(4-chloro-phen-yl)-1-(2-hy-droxy-phen-yl)propan-1-one.

Project description:In the title mol-ecule, C(15)H(11)Br(2)ClO(2), an S(6) ring motif is formed via an intra-molecular O-H?O hydrogen bond. The dihedral angle formed between the chloro- and hy-droxy-substituted benzene rings is 34.10?(15)°. In the crystal, weak inter-molecular C-H?O hydrogen bonds link the mol-ecules into chains along the c axis.

| S-EPMC3201456 | biostudies-literature

1-[4-(2-Chloro-eth-oxy)-2-hy-droxy-phen-yl]ethanone.

Project description:In the title compound, C(10)H(11)ClO(3), obtained by the reaction of 2,4-dihy-droxy-acetophenone, potassium carbonate and 1-bromo-2-chloro-ethane, an intra-molecular O-H?O hydrogen bond occurs.

| S-EPMC3051432 | biostudies-literature

4-(4-Chloro-phen-yl)-4-hy-droxy-piperidinium 2-(2-phenyl-eth-yl)benzoate.

Project description:In the title compound, C(11)H(15)ClNO(+)·C(15)H(13)O(2) (-), the piperidinium ring adopts a chair conformation. In the crystal, cations and anions are connected by inter-molecular O-H?O and N-H?O hydrogen bonds, forming two-dimensional networks parallel to the bc plane. Furthermore, the crystal structure is stabilized by weak C-H?? inter-actions.

| S-EPMC3152132 | biostudies-other

Propan-1-aminium 3,4,5,6-tetra-chloro-2-(meth-oxy-carbon-yl)benzoate.

Project description:In the anion of the title salt, C(3)H(10)N(+)·C(9)H(3)Cl(4)O(4) (-), the meth-oxy-carbonyl and carboxyl groups are aligned at dihedral angles of 57.8?(3) and 62.5?(3)°, respectively, with the aromatic ring. In the crystal, the cations and anions are linked by N-H?O hydrogen bonds, generating chains running aong the c axis.

| S-EPMC3052160 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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