Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Methyl 2-amino-3,4,5,6-tetra-fluoro-benzoate.

ABSTRACT: In the title compound, C(8)H(5)F(4)NO(2), synthesized by esterification of 2,3,4,5-tetra-fluoro-anthranilic acid with methanol, an intra-molecular amine N-H?O(carbon-yl) hydrogen bond is present, while inter-molecular N-H?O hydrogen bonds produce chains in the crystal, which extend along the b-axis direction.

SUBMITTER: Guo W

PROVIDER: S-EPMC3120311 | biostudies-literature | 2011 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Methyl 2-amino-3,4,5,6-tetra-fluoro-benzoate.

Guo Wei W Liao Xiao-Jian XJ Li Guo-Qiang GQ Xu Shi-Hai SH

Acta crystallographica. Section E, Structure reports online 20110525 Pt 6

In the title compound, C(8)H(5)F(4)NO(2), synthesized by esterification of 2,3,4,5-tetra-fluoro-anthranilic acid with methanol, an intra-molecular amine N-H⋯O(carbon-yl) hydrogen bond is present, while inter-molecular N-H⋯O hydrogen bonds produce chains in the crystal, which extend along the b-axis direction. ...[more]

PMID: 21754876

Similar Datasets

2-Amino-3,4,5,6-tetra-fluoro-benzoic acid.

Project description:The asymmetric unit of the title compound, C(7)H(3)F(4)NO(2), obtained as an inter-mediate in the synthesis of a coupling reagent, contains four independent and conformationally similar mol-ecules. The amine H atoms form both intra-molecular and inter-molecular N-H?O(carbox-yl) hydrogen bonds which, together with inter-molecular O-H?O(carbox-yl) hydrogen bonds and N-H?F associations form ribbon structures along the a axis.

| S-EPMC3151811 | biostudies-other

2-Methyl-anilinium 3,4,5,6-tetra-bromo-2-(meth-oxy-carbon-yl)benzoate methanol monosolvate.

Project description:In the anion of the title compound, C(7)H(10)N(+)·C(9)H(3)Br(4)O(4) (-)·CH(3)O, the dihedral angles formed by the benzene ring and the mean planes of the carboxyl-ate and meth-oxy-carbonyl groups are 74.8 (5) and 75.0 (5)°, respectively. In the crystal, inter-molecular N-H⋯O and O-H⋯O hydrogen bonds link the components into chains along [100]. Additional stabilization is provided by weak inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC3099999 | biostudies-literature

Heptaaqua-(3,4,5,6-tetra-chloro-phthalato-?O(1))erbium(III) 2-carb-oxy-3,4,5,6-tetra-chloro-benzoate-3,4,5,6-tetra-chloro-phthalic acid-water (1/1/1).

Project description:In the three-dimensional tetra-chloro-phthalate-bridged title complex [Er(C(8)Cl(4)O(4))(H(2)O)(7)](C(8)HCl(4)O(4))·C(8)H(2)Cl(4)O(4)·H(2)O, the Er(III) ion is coordinated in form of a distorted square antiprism by an O atom of a tetra-chloro-phthalate ligand and by seven water O atoms. Extensive hydrogen bonds establish a layered network structure extending parallel to (001).

| S-EPMC3344381 | biostudies-literature

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

Project description:In the crystal structure of the title compound, CH(6)N(+)·C(9)H(3)Cl(4)O(4) (-), the N atom of the methyl-amine mol-ecule is protonated and hydrogen bonded to the carboxyl group of the 3,4,5,6-tetra-chloro-2-(meth-oxy-carbon-yl)benzoate anion. The anions are linked by the cations via inter-molecular N-H⋯O inter-actions into chains extending along the c axis.

| S-EPMC3052077 | biostudies-literature

1-Benzyl-2-dimethyl-amino-3-methyl-3,4,5,6-tetra-hydro-pyrimidin-1-ium bromide.

Project description:In the title molecular salt, C(14)H(22)N(3) (+)·Br(-), the ring incorporating the guanidinium grouping exhibits a half-chair conformation and the dihedral angle between the N-C-N and C-C-C planes is 55.0?(3)°. The C-N bond lengths in the central CN(3) unit are 1.333?(4), 1.338?(3) and 1.341?(4)?Å, indicating partial double-bond character. The central C atom is bonded to the three N atoms in a nearly ideal trigonal-planar geometry and the positive charge is delocalized in the CN(3) plane. The distances between the N atom and the terminal methyl C atoms [1.453?(4)-1.461?(4)?Å] are all close to a typical single C-N bond length.

| S-EPMC3414178 | biostudies-literature

Crystal structure of 2-di-methyl-amino-1-eth-oxy-carbonyl-3-methyl-3,4,5,6-tetra-hydro-pyrimidin-1-ium tetra-phenyl-borate.

Project description:The asymmetric unit of the title salt, C10H20N3O2 (+)·C24H20B(-), contains two cations and two tetra-phenyl-borate ions. The C-N bond lengths in the central CN3 unit of the guanidinium ions range between 1.323?(2) and 1.381?(2)?Å, indicating partial double-bond character. The central C atoms are bonded to the three N atoms in a nearly ideal trigonal-planar geometry and the positive charge is delocalized in the CN3 plane. The cationic six-membered rings are nonplanar, the dihedral angles between the N/C/N and C/C/C planes ranging from 45.8?(1) to 53.6?(1)°. In the crystal, C-H?? inter-actions are present between the guanidinium H atoms and the phenyl rings of the tetra-phenyl-borate ions. The phenyl rings form aromatic pockets, in which the guanidinium ions are embedded.

| S-EPMC4645042 | biostudies-literature

Crystal structure of tetra-ethyl-ammonium chloride 3,4,5,6-tetra-fluoro-1,2-di-iodo-benzene.

Project description:Equimolar qu-anti-ties of tetra-ethyl-ammonium chloride (Et4NCl) and 3,4,5,6-tetra-fluoro-1,2-di-iodo-benzene (o-DITFB or o-C6F4I2) have been co-crystallized in a solution of di-chloro-methane yielding a pure halogen-bonded compound, 3,4,5,6-tetra-fluoro-1,2-di-iodo-benzene-tetra-ethyl ammonium chloride (2/1), Et4N(+)·Cl(-)·2C6F4I2, in the form of translucent needles. [(Et4NCl)(o-C6F4I2)2] packs in the C2/c space group. The asymmetric unit includes one mol-ecule of DITFB, one Et4N(+) cation located on a twofold rotation axis, and one chloride anion also located on a twofold rotation symmetry axis. This compound has an inter-esting halogen-bonding environment surrounding the halide. Here, the chloride anion acts as a tetra-dentate halogen bond acceptor and forms a distorted square-pyramidal geometry, with I?Cl(-)?I angles of 80.891?(6) and 78.811?(11)°, where two crystallographically distinct iodine atoms form halogen bonds with the chloride anion. Resulting from that square-pyramidal geometry are short contacts between some of the adjacent F atoms. Along the b axis, the halogen-bonding inter-action results in a polymeric network, producing a sheet in which the two closest chloride ions are 7.8931?(6)?Å apart. The Et4N(+) cation alternates in columns with the halide ion. The expected short contacts (shorter than the sum of their van der Waals radii) are observed for the halogen bonds [3.2191?(2) and 3.2968?(2)?Å], as well as almost linear angles [170.953?(6) and 173.529?(6)°].

| S-EPMC4420113 | biostudies-literature

Ethanaminium 3,4,5,6-tetra-bromo-2-(meth-oxy-carbon-yl)benzoate methanol monosolvate.

Project description:In the crystal structure of the title compound, C(2)H(8)N(+)·C(9)H(3)Br(4)O(4) (-)·CH(4)O, inter-molecular N-H?O and O-H?O hydrogen bonds link the components into chains along [001]. Additional stabilization is supplied by weak C-H?O and C-H?Br inter-actions.

| S-EPMC3050225 | biostudies-literature

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

Ethane-1,2-diaminium 3,4,5,6-tetra-bromo-2-(methoxy-carbon-yl)benzoate methanol solvate.

Project description:In the title compound, C(2)H(10)N(2) (2+)·2C(9)H(3)Br(4)O(4) (-)·CH(4)O, the N atoms of the ethane-1,2-diamine mol-ecule are protonated. The crystal structure is stabilized by N-H⋯O hydrogen bonds between the ethane-1,2-diaminium cations and 3,4,5,6-tetra-bromo-2-(methoxy-carbon-yl)bromo-benzoate anions, and by O-H⋯O and N-H⋯O hydrogen bonds between the methanol solvate and both the cation and the anion. In addition, the crystal structure exhibits a C-Br⋯O halogen bond [3.20 (3) Å] and a Br⋯Br inter-action [3.560 (2) Å].

| S-EPMC2960063 | 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