Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Methyl 2-amino-5-chloro-benzoate.

ABSTRACT: The title compound, C(8)H(8)ClNO(2), is almost planar, with an r.m.s. deviation of 0.0410?Å from the plane through the non-hydrogen atoms. In the crystal structure, inter-molecular N-H?O hydrogen bonds link the mol-ecules into chains along the b axis. An intra-molecular N-H?O hydrogen bond results in the formation of a six-membered ring.

SUBMITTER: Shi YB

PROVIDER: S-EPMC3009038 | biostudies-literature | 2010 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Methyl 2-amino-5-chloro-benzoate.

Shi Ya-Bin YB Xia Song S He Fei-Fei FF Wang Hai-Bo HB

Acta crystallographica. Section E, Structure reports online 20101031 Pt 11

The title compound, C(8)H(8)ClNO(2), is almost planar, with an r.m.s. deviation of 0.0410 Å from the plane through the non-hydrogen atoms. In the crystal structure, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into chains along the b axis. An intra-molecular N-H⋯O hydrogen bond results in the formation of a six-membered ring. ...[more]

PMID: 21589181

Similar Datasets

2-Amino-5-methyl-pyridinium 4-chloro-benzoate.

Project description:The 4-chloro-benzoate anion of the title salt, C6H9N2(+)·C7H4ClO2(-), is nearly planar with a dihedral angle of 5.14?(16)° between the benzene ring and the carboxyl-ate group. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms of the anion via a pair of N-H?O hydrogen bonds with an R2(2)(8) ring motif. The ion pairs are further connected via N-H?O and weak C-H?O hydrogen bonds, forming a two-dimensional network parallel to the bc plane. The crystal structure also features a ?-? stacking inter-action between the pyridinium and benzene rings with a centroid-centroid distance of 3.7948?(9)?Å.

| S-EPMC3588320 | biostudies-literature

2-Amino-6-methyl-pyridinium 3-chloro-benzoate.

Project description:In the title salt, C6H9N2(+)·C7H4ClO2(-), the 3-chloro-benzoate anion shows a whole-mol-ecule disorder over two positions with a refined occupancy ratio of 0.505?(4):0.495?(4). In the crystal, the cations and anions are linked via N-H?O hydrogen bonds, forming a centrosymmetric 2 + 2 aggregate with R2(2)(8) and R4(2)(8) ring motifs. The crystal structure also features a ?-? stacking inter-action between the pyridinium rings with a centroid-centroid distance of 3.8339?(9)?Å.

| S-EPMC3588495 | biostudies-literature

2-Amino-4-methyl-pyridinium 3-chloro-benzoate.

Project description:In the title salt, C(6)H(9)N(2) (+)·C(7)H(4)ClO(2) (-), the 2-amino-4-methyl-pyridinium cation is almost planar, with a maximum deviation of 0.010?(1)?Å. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms of the anion via a pair of N-H?O hydrogen bonds, forming an R(2) (2)(8) ring motif. The ion pairs are further connected via N-H?O and C-H?O hydrogen bonds, forming a two-dimensional network parallel to the bc plane.

| S-EPMC3006694 | biostudies-literature

2-Amino-5-methyl-pyridinium 2-hy-droxy-5-chloro-benzoate.

Project description:In the 5-chloro-salicylate anion of the title salt, C6H9N2(+)·C7H4ClO3(-), an intra-molecular O-H?O hydrogen bond with an S(6) graph-set motif is observed and the dihedral angle between the benzene ring and the -CO2 group is 1.6?(6)°. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms via a pair of N-H?O hydrogen bonds, forming an R2(2)(8) ring motif. The crystal structure also features N-H?O and weak C-H?O inter-actions, resulting in a layer parallel to (10-1).

| S-EPMC3588363 | biostudies-literature

Methyl 2-amino-4-(3-chloro-prop-oxy)-5-methoxy-benzoate.

Project description:The asymmetric unit of the title compound, C(12)H(16)ClNO(4), contains two crystallographically independent mol-ecules. The benzene rings of the two independent mol-ecules are oriented at a dihedral angle of 88.50?(3)°. Intra-molecular N-H?O hydrogen bonds involving the methoxybenzoate carbonyl group in each molecule result in the formation of two planar, six-membered rings, oriented at dihedral angles of 1.39?(3) and 0.68?(3)° with respect to the adjacent benzene rings. In the crystal structure, inter-molecular N-H?O hydrogen bonds link the mol-ecules into chains along the a axis.

| S-EPMC2977643 | biostudies-literature

Benzoyl-methyl 4-chloro-benzoate.

Project description:The asymmetric unit of the title compound, C(15)H(11)ClO(3), contains three mol-ecules, A, B, and C. Mol-ecules A and B are aligned edge-to-face, whereas mol-ecules B and C are aligned almost parallel to each other. The crystal structure displays C-H⋯π and π-π [centroid-centroid distances of 3.960 (4), 3.971 (4) and 3.971 (4) for mol-ecules A, B and C, respectively] parallel-displaced inter-actions, and C-H⋯O hydrogen bonds.

| S-EPMC2960412 | biostudies-literature

2-Amino-5-methyl-pyridinium 3-chloro-benzoate.

Project description:The 3-chloro-benzoate anion of the title salt, C(6)H(9)N(2) (+)·C(7)H(4)ClO(2) (-), is nearly planar with a dihedral angle of 2.44?(13)° between the benzene ring and the carboxyl-ate group. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms of the anion via a pair of N-H?O hydrogen bonds with an R(2) (2)(8) ring motif, forming an approximately planar ion pair with a dihedral angle of 7.92?(5)° between the pyridinium and benzene rings. The ion pairs are further connected via N-H?O and C-H?O hydrogen bonds, forming a two-dimensional network parallel to the bc plane.

| S-EPMC3515286 | biostudies-other

Methyl 4-chloro-3,5-dinitro-benzoate.

Project description:In the mol-ecule of the title compound, C(8)H(5)ClN(2)O(6), the two nitro groups and the ester group make dihedral angles of 29.6?(1)°, 82.3?(1)° and 13.7?(1)°, respectively, with the benzene ring. In the crystal structure weak C-H?O inter-actions are present.

| S-EPMC2980218 | biostudies-literature

4-Methyl-phenyl 4-chloro-benzoate.

Project description:The crystal structure of the title compound, C(14)H(11)ClO(2), is similar to those of phenyl benzoate, 4-methyl-phenyl benzoate and 4-methyl-phenyl 4-methyl-benzoate. The dihedral angle between the phenyl and benzene rings is 51.86?(4)°. The mol-ecules crystallize in planes parallel to (02).

| S-EPMC2915044 | biostudies-literature

Methyl 2-(4-chloro-benzamido)-benzoate.

Project description:In the title compound, C(15)H(12)ClNO(3), the central C-C(O)-N-C amide unit makes dihedral angles of 6.60?(2) and 3.42?(2)°, respectively, with the 4-chloro-benzene and anilino rings. The dihedral angle between the two benzene rings is 3.32?(3)°. Intra-molecular N-H?O and C-H?O hydrogen bonds form S(6) rings and contribute to the planarity of this portion of the mol-ecule. In the crystal, inter-molecular C-H?O hydrogen bonds are observed, which link the mol-ecules into [010] C(7) chains.

| S-EPMC3011652 | 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