Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N-Acetyl-5-chloro-3-nitro-l-tyrosine ethyl ester.

ABSTRACT: The title compound, C(13)H(15)ClN(2)O(6), was synthesized by hypochlorous acid-mediated chlorination of N-acetyl-3-nitro-l-tyrosine ethyl ester. The OH group forms an intra-molecular O-H?O hydrogen bond to the nitro group and the N-H group forms an inter-molecular N-H?O hydrogen bonds to an amide O atom, linking the mol-ecules into chains along [100]. The crystal studied was a non-merohedral twin, with a 0.907?(4):0.093?(4) domain ratio.

SUBMITTER: Mutahi TT

PROVIDER: S-EPMC3435836 | biostudies-literature | 2012 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

N-Acetyl-5-chloro-3-nitro-l-tyrosine ethyl ester.

Mutahi Teresa T TT Edagwa Benson J BJ Fronczek Frank R FR Uppu Rao M RM

Acta crystallographica. Section E, Structure reports online 20120831 Pt 9

The title compound, C(13)H(15)ClN(2)O(6), was synthesized by hypochlorous acid-mediated chlorination of N-acetyl-3-nitro-l-tyrosine ethyl ester. The OH group forms an intra-molecular O-H⋯O hydrogen bond to the nitro group and the N-H group forms an inter-molecular N-H⋯O hydrogen bonds to an amide O atom, linking the mol-ecules into chains along [100]. The crystal studied was a non-merohedral twin, with a 0.907 (4):0.093 (4) domain ratio. ...[more]

PMID: 22969682

Similar Datasets

2-Chloro-ethyl 4-nitro-benzoate.

Project description:The title compound, C(9)H(8)ClNO(4), crystallizes with two mol-ecules in the asymmetric unit. In each mol-ecule, the carboxyl-ate group is nearly coplanar with the benzene ring, forming dihedral angles of 2.4?(1) and 4.9?(1)°. In the crystal, mol-ecules are linked through weak C-H?O and C-H?Cl hydrogen bonds. A short O?N contact of 2.7660?(19)?Å occurs between the nitro groups of adjacent mol-ecules.

| S-EPMC3009323 | biostudies-literature

Ethyl 4-chloro-3-nitro-benzoate.

Project description:In the mol-ecule of the title compound, C(9)H(8)ClNO(4), an intra-molecular C-H⋯O hydrogen bond results in the formation of a planar five-membered ring, which is nearly coplanar with the adjacent six-membered ring, the rings being oriented at a dihedral angle of 4.40 (3)°. In the crystal structure, inter-molecular C-H⋯O hydrogen bonds link the mol-ecules.

| S-EPMC2960261 | biostudies-literature

Ethyl 2-acetyl-3-(4-chloro-anilino)butanoate.

Project description:The title compound, C(14)H(18)ClNO(3), adopts an extended conformation, with all of the main chain torsion angles associated with the ester and amino groups trans. In the crystal, inversion dimers linked by pairs of N-H?O hydrogen bonds are observed.

| S-EPMC2970076 | biostudies-literature

3-Acetyl-6-chloro-1-ethyl-4-phenyl-quinolin-2(1H)-one.

Project description:In the title compound, C(19)H(16)ClNO(2), the dihedral angle between the plane of the phenyl substituent and 3-acetyl-quinoline unit is 75.44 (5)°. The crystal structure is stabilized by inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC2977505 | biostudies-literature

(E)-N-(6-Chloro-3-pyridylmeth-yl)-N-ethyl-N'-methyl-2-nitro-ethyl-ene-1,1-diamine.

Project description:In the title compound, C(11)H(15)ClN(4)O(2), the amino group is involved in intra- and inter-molecular N-H?O hydrogen bonds. The former contributes to the mol-ecular conformation, while the latter link the mol-ecules into centrosymmetric dimers. The crystal structure also exhibits weak inter-molecular C-H?O inter-actions.

| S-EPMC2961552 | biostudies-literature

Ethyl 5-amino-1-(4-chloro-2-nitro-phen-yl)-1H-pyrazole-4-carboxyl-ate.

Project description:In the mol-ecule of the title compound, C(12)H(11)ClN(4)O(4), the pyrazole ring is coplanar with the amino and ethoxy-carbonyl groups within 0.026?(2) and 0.105?(2)?Å, respectively. The C(6) ring of the 4-chloro-2-nitro-phenyl group is twisted by 53.58?(4)° relative to the plane of the pyrazole ring. The planar structure of the pyrazole ring is stabilized by an intra-molecular N-H?O hydrogen bond between its substituents. Neighbouring mol-ecules are linked through inter-molecular N-H?N and N-H?O hydrogen bonds, giving rise to one-dimensional tapes along the b axis. Mol-ecules in the chain are linked to those of an adjacent chain through weak C-H?O inter-actions, forming a three-dimensional network.

| S-EPMC2968147 | biostudies-literature

Ethyl 4-ethyl-amino-3-nitro-benzoate.

Project description:In the mol-ecule of the title compound, C(11)H(14)N(2)O(4), a bifurcated intra/intermolecular N-H?(O,O) hydrogen bond occurs.The intramolecular component results in a non-planar six-membered ring with a flattened-boat conformation. In the crystal structure, the inter-molecular interaction links the mol-ecules into chains parallel to the b axis.

| S-EPMC2968249 | biostudies-literature

Ethyl 3-[7-(N-acetyl-4-meth-oxy-benzene-sulfonamido)-3-chloro-2H-indazol-2-yl]propionate.

Project description:In the title compound, C21H22ClN3O6S, the fused five- and six-membered ring rings are almost perpendicular to the planes through the atoms forming the acetyl and the propionic ester groups, as indicated by the dihedral angles of 80.3 (2) and 88.3 (7)°, respectively. The dihedral angle between the indazole system and the 4-meth-oxy-benzene-sulfonyl group is 13.76 (6)°. The carbonyl O atom is split over two positions in a 0.60 (5):0.40 (5) ratio. In the crystal, mol-ecules are linked by C-H⋯O and C-H⋯N inter-actions into a three-dimensional network.

| S-EPMC3998507 | biostudies-literature

Ethyl 2-{3-[(6-chloro-pyridin-3-yl)meth-yl]-2-(nitro-imino)-imidazolidin-1-yl}acetate.

Project description:In the title compound, C(13)H(16)ClN(5)O(4), the imidazole ring is in a slight envelope conformation. The dihedral angle between the pyridine ring and the four essentially planar atoms [maximum deviation 0.015 (2) Å] of the imidazole ring is 80.8 (1)°. In, the crystal, weak C-H⋯O and C-H⋯N hydrogen bonds are present. In addition, there are weak π-π stacking inter-actions between symmetry-related pyridine rings with a centroid-centroid distance of 3.807 (1) Å.

| S-EPMC3343957 | biostudies-literature

Glycine ethyl ester hydro-chloride.

Project description:In the crystal structure of the title compound, C(4)H(10)NO(2) (+)·Cl(-) (systematic name: 3-eth-oxy-3-oxopropan-1-aminium chlor-ide), there are strong inter-molecular N-H?Cl, C-H?Cl and C-H?O hydrogen-bonding inter-actions between the free chloride anion and the organic cation, resulting in a two-dimensional supra-molecular network in the ab plane.

| S-EPMC3007393 | 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