Browse
Submit Data
Databases
API
Help

Dataset Information

20 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(S)-2-Ammonio-3-(4-nitro-phen-yl)propanoate monohydrate.

ABSTRACT: The title compound, C(9)H(10)N(2)O(4)·H(2)O, exists as a zwitterion with a deprotonated carboxyl group and a protonated amino group. The crystal packing is stabilized by N-H?O and O-H?O hydrogen bonds, building sheets parallel to the (001) plane. The absolute configuration was deduced from the synthetic pathway.

SUBMITTER: Dai W

PROVIDER: S-EPMC2961421 | biostudies-literature | 2008 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(S)-2-Ammonio-3-(4-nitro-phen-yl)propanoate monohydrate.

Dai Wei W Fu Da-Wei DW

Acta crystallographica. Section E, Structure reports online 20080503 Pt 6

The title compound, C(9)H(10)N(2)O(4)·H(2)O, exists as a zwitterion with a deprotonated carboxyl group and a protonated amino group. The crystal packing is stabilized by N-H⋯O and O-H⋯O hydrogen bonds, building sheets parallel to the (001) plane. The absolute configuration was deduced from the synthetic pathway. ...[more]

PMID: 21202703

Similar Datasets

2-Ammonio-3-(4-nitro-phen-yl)propanoate monohydrate.

Project description:The title compound, C(9)H(10)N(2)O(4)·H(2)O, exists as a zwitterion with a deprotonated carboxyl group and a protonated amine group. The crystal packing is stabilized by inter-molecular N-H⋯O and O-H⋯O hydrogen bonds, building sheets parallel to the (001) plane.

| S-EPMC2962077 | biostudies-literature

(E)-Methyl 2-[(4-nitro-phen-yl)-hydrazono]-propanoate.

Project description:The title compound, C(10)H(11)N(3)O(4), is a condensation product of 4-nitro-phenyl-hydrazine and methyl pyruvate. The complete mol-ecule except for the methyl groups can be considered as a conjugated π system. All non-H atoms are approximately coplanar (r.m.s. deviation 0.117 Å). The crystal packing involves an N-H⋯O hydrogen bond and a π-π inter-action between the aromatic rings, with a centroid-centroid distance of 3.617 Å.

| S-EPMC2915385 | biostudies-literature

N'-(2,4-Di-nitro-phen-yl)acetohydrazide monohydrate.

Project description:In the crystal structure of the title compound, C8H8N4O5·H2O, the organic and lattice water mol-ecules are linked together via N-H?O and O-H?O hydrogen bonds. A C-H?O inter-action is also observed between the organic mol-ecules. These hydrogen bonds and inter-actions lead to the formation of a three-dimensional network. An intra-molecular N-H?O hydrogen bond also occurs. The dihedral angle between the acetyl group and the almost planar hydrazide moiety [maximum deviation from the least-squares plane is 0.209?(2)?Å for one of the nitro O atoms] is 88.5?(3)°.

| S-EPMC3793750 | biostudies-literature

(S)-2-[(2R,3S)-2-Ammonio-3-hydr-oxy-3-(4-nitro-phen-yl)propanamido]-4-methyl-penta-noate monohydrate.

Project description:The structure of the title compound, C(15)H(21)N(3)O(6)·H(2)O, is of inter-est with respect to assumed anti-cancer activity. The title mol-ecules are linked through inter-molecular O-H⋯O hydrogen-bonded chains along the a axis. These chains are connected by inter-molecular N-H⋯O hydrogen bonds through the crystallographic screw axis along [010], forming layers, which are stabilized by other N-H⋯O bonds with water O atoms as acceptors and O-H⋯O bonds with water H atoms as donors. The H atoms of the protonated amino cation are also involved in inter-molecular N-H⋯O bonding inter-actions.

| S-EPMC2960037 | biostudies-literature

(2R,3S)-2-Ammonio-3-hydr-oxy-3-(4-nitro-phen-yl)propanoic acid chloride monohydrate.

Project description:The title compound, C(9)H(11)N(2)O(5) (+)·Cl(-)·H(2)O, was synthesized from (1S,2S)-2-amino-1-(4-nitro-phen-yl)propane-1,3-diol in four steps. As demonstrated by this work, no racemization occurs during this synthetic procedure. The crystal structure displays many inter-molecular hydrogen bonds between the acidic cation, chloride anions and the water mol-ecules, forming a three-dimensional network. An intra-molecular bond between the ammonium group and a hydroxyl O atom is also present.

| S-EPMC2961501 | biostudies-other

2-(2,4-Di-nitro-phen-yl)-1-(pyridin-4-yl)ethanol monohydrate.

Project description:In the title compound, C13H11N3O5·H2O, the dihedral angle between the aromatic rings is 9.60 (7)° and the chain linking the rings has an anti conformation with a torsion angle of -178.28 (12)°. In the crystal, the components are linked by O-H⋯O and O-H⋯N hydrogen bonds, generating (010) sheets.

| S-EPMC9462314 | biostudies-literature

[(2R,3R)-3-(4-Nitro-phen-yl)aziridin-2-yl]methanol monohydrate.

Project description:The title monohydrate, C9H10N2O3·H2O, contains an aziridine ring including two contiguous stereocenters, both of which exhibit an R configuration. The methyl-hydroxy and nitro-phenyl groups are cis-disposed about the aziridine ring. The mean plane of the benzene ring is tilted to the aziridine ring by 66.65 (8)°. The nitro group is nearly coplanar with the benzene ring [dihedral angle = 2.5 (2)°]. In the crystal, the components are linked by N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds, generating supra-molecular layers parallel to (001).

| S-EPMC3685076 | biostudies-literature

2-(Ammonio-meth-yl)pyridinium sulfate monohydrate.

Project description:In the crystal of the title hydrated molecular salt, C(6)H(10)N(2) (2+)·SO(4) (2-)·H(2)O, N-H⋯O and O-H⋯O hydrogen bonds link the mol-ecules into layers parallel to the ab plane. C-H⋯O hydrogen bonds are observed both within these layers and between mol-ecules and ions in adjacent layers.

| S-EPMC3297955 | biostudies-literature

1-(3-Ammonio-methyl-2,4,6-trimethyl-benz-yl)-3-(2,4,6-trimethyl-phen-yl)imidazol-1-ium dibromide monohydrate.

Project description:In the title compound, C(25)H(35)N(3) (2+)·2Br(-)·H(2)O, the dihedral angles between the imidazole ring and the two outer benzene rings are 80.16 (16) and 69.40 (18)°. The component species are linked by N-H⋯Br, O-H⋯Br and C-H⋯Br hydrogen bonds.

| S-EPMC2977708 | biostudies-literature

Ethyl 3-[(3,5-dimethyl-phen-yl)amino-carbon-yl]propanoate.

Project description:The non-H atoms in the title compound, C(14)H(19)NO(3), lie on a mirror plane. The amide O and ester carbonyl O atoms are trans to each other. Furthermore, the C=O and O-CH(2) bonds of the ester group are syn with respect to each other. In the crystal, mol-ecules are packed into centrosymmetric dimers through inter-molecular N-H?O hydrogen bonds.

| S-EPMC2977476 | 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