Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Tert-Butyl-aminium 2-carb-oxy-4,5-dichloro-benzoate.

ABSTRACT: In the structure of the title anhydrous salt, C(4)H(12)N(+)·C(8)H(3)Cl(2)O(4) (-), the 4,5-dichloro-phthalate monoanions have the common 'planar' conformation with the carboxyl groups close to coplanar with the benzene ring and with a short intra-molecular carb-oxy-lic acid O-H?O hydrogen bond. In the crystal, a two-dimensional sheet structure is formed through aminium N-H?O(carbox-yl) hydrogen-bonding associations.

SUBMITTER: Smith G

PROVIDER: S-EPMC3200858 | biostudies-other | 2011 Sep

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

tert-Butyl-aminium 2-carb-oxy-4,5-dichloro-benzoate.

Smith Graham G Wermuth Urs D UD

Acta crystallographica. Section E, Structure reports online 20110827 Pt 9

In the structure of the title anhydrous salt, C(4)H(12)N(+)·C(8)H(3)Cl(2)O(4) (-), the 4,5-dichloro-phthalate monoanions have the common 'planar' conformation with the carboxyl groups close to coplanar with the benzene ring and with a short intra-molecular carb-oxy-lic acid O-H⋯O hydrogen bond. In the crystal, a two-dimensional sheet structure is formed through aminium N-H⋯O(carbox-yl) hydrogen-bonding associations. ...[more]

PMID: 22064684

Similar Datasets

Isopropyl-aminium 2-carb-oxy-4,5-di-chloro-benzoate.

Project description:In the structure of the 1:1 proton-transfer compound of isopropyl-amine with 4,5-dichloro-phthalic acid, C(3)H(10)N(+)·C(8)H(3)Cl(2)O(4) (-), the three cation H-atom donors associate with three separate carboxyl O-atom anion acceptors, giving conjoint cyclic R(4) (4)(12), R(4) (4)(16) hydrogen-bonding cation-anion inter-actions in a one-dimensional ribbon structure. In the anions, the carboxyl groups lie slightly out of the plane of the benzene ring [maximum deviations = 0.439?(1) for a carboxylic acid O atom and 0.433?(1)?Å for a carboxyl-ate O atom]. However, the syn-related proton of the carboxylic acid group forms the common short intra-molecular O-H?O(carbox-yl) hydrogen bond.

| S-EPMC2980220 | biostudies-literature

4-Chloro-anilinium 2-carb-oxy-4,5-dichloro-benzoate.

Project description:The structure of the 1:1 proton-transfer compound of 4-chloro-aniline with 4,5-dichloro-phthalic acid (DCPA), viz. C(6)H(7)ClN(+)·C(8)H(3)Cl(2)O(4) (-), has been determined at 130 K. The non-planar hydrogen phthalate anions and the 4-chloro-anilinium cations form two-dimensional O-H⋯O and N-H⋯O hydrogen-bonded substructures which have no peripheral extension. Between the sheets there are weak π-π associations between alternating cation-anion aromatic ring systems [shortest centroid-centroid separation = 3.735 (4) Å].

| S-EPMC2970019 | biostudies-literature

1,10-Phenanthrolin-1-ium 2-carb-oxy-4,5-dichloro-benzoate.

Project description:In the structure of the 1:1 proton-transfer compound of 1,10-phenanthroline with 4,5-dichloro-phthalic acid, C(12)H(9)N(2) (+)·C(8)H(3)Cl(2)O(4) (-), determined at 130?K, the 1,10-phenanthrolinium cation and the hydrogen 4,5-dichloro-phthalate anion associate through a single N-H?O(carbox-yl) hydrogen bond giving discrete units which have no extension except through a number of weak cation C-H?O(anion) associations and weak cation-anion aromatic ring ?-? inter-actions [minimum centroid-centroid separation = 3.6815?(12)?Å]. The anions are essentially planar "[maximum deviation 0.214?(1)?Å (a carboxyl O)] with the syn-related H atom of the carboxyl group, forming a short intra-molecular O-H?O(carbox-yl) hydrogen bond.

| S-EPMC2970357 | biostudies-literature

4-Methyl-pyridinium 2-carb-oxy-4,5-dichloro-benzoate monohydrate.

Project description:In the structure of the 1:1 proton-transfer compound of 4-methyl-pyridine (?-picoline) with 4,5-dichloro-phthalic acid, C(6)H(8)N(+)·C(8)H(3)Cl(2)O(4) (-)·H(2)O, determined at 200?K, the 4,5-dichloro-phthalate anions are bridged by the water mol-ecule through O-H?O(carbox-yl) hydrogen bonds, giving zigzag chains which extend along the c-axis direction. The 4-methyl-pyridinium cations are linked to the chains through single N-H?O(water) hydrogen bonds and occupy the voids within the chains in the one-dimensional structure. The anions have the common 'planar' conformation with a short intra-molecular O-H?O(carbox-yl) hydrogen bond.

| S-EPMC2979372 | biostudies-literature

4-Meth-oxy-anilinium 2-carb-oxy-4,5-di-chloro-benzoate.

Project description:In the title salt C7H10NO(+)·C8H3Cl2O4 (-) the benzene rings of the cation and anion are essentially parallel [inter-ring dihedral angle 4.8?(2)°]. In the anion the carb-oxy-lic acid and carboxyl-ate groups make dihedral angles of 19.0?(2) and 79.5?(2)°, respectively, with the benzene ring. Aminium N-H?O, carb-oxy-lic acid O-H?O and weak aromatic C-H?O hydrogen-bonding associations with carboxyl O-atom acceptors together with cation-anion ?-? ring inter-actions [minimum ring centroid separation = 3.734?(3)?Å] give rise to a sheet structure lying parallel to (001).

| S-EPMC3790412 | biostudies-literature

tert-Butyl-aminium phosphite.

Project description:In the title compound, C(4)H(12)N(+)·H(2)PO(3) (-), the components are linked by inter-molecular N-H?O and O-H?O hydrogen bonds, resulting in a two-dimensional framework.

| S-EPMC2968602 | biostudies-literature

4,5-Bis(2,4-di-tert-butyl-phen-oxy)phthalonitrile.

Project description:In the title compound, C(36)H(44)N(2)O(2), the dihedral angles between the phthalonitrile ring and the two di-tert-butyl-benzene rings are 68.134 (8) and 70.637 (11)°. The two nitrile groups are almost coplanar with the phthalonitrile ring except for one of the N atoms which deviates from the plane by 0.125 (4) Å. One of the tert-butyl groups is disordered over two orientations, with refined occupancies of 0.814 (6) and 0.186 (6). Intra-molecular C-H⋯O inter-actions stabilize the molecular structure. The crystal packing is stabilized by inter-molecular C-H⋯N inter-actions.

| S-EPMC3051978 | biostudies-literature

tert-Butyl 2-de-oxy-4,5-O-isopropyl-idene-d-gluconate.

Project description:The relative configuration of tert-butyl 2-de-oxy-4,5-O-iso-propyl-idene-d-gluconate, C(13)H(24)O(6), an inter-mediate in the synthesis of 2-de-oxy sugars, was determined by X-ray crystallography, and the crystal structure consists of chains of O-H?O hydrogen-bonded mol-ecules running parallel to the a axis. There are two mol-ecules in the asymmetric unit. The absolute configuration was inferred from the use of d-erythrono-lactone as the starting material.

| S-EPMC2959253 | biostudies-literature

Ammonium 4-(4-carb-oxy-phen-oxy)benzoate.

Project description:The anions of the title salt, NH(4) (+)·HO(2)CC(6)H(4)-O-C(6)H(4)CO(2) (-), are linked by inter-molecular -CO(2)H?O(2)C- hydrogen bonds, forming a polyanionic chain in the crystal; adjacent chains are connected through the ammonium cation into a layer structure, with the ammonium cation serving as hydrogen-bond donor to four carboxyl-ate O atoms. The cation and anion both lie on special positions of 2 site symmetry. In the anion, the rings make a dihedral angle of 65.3?(1)°. The acid H atom is disordered about the special position.

| S-EPMC3011432 | biostudies-literature

4-Carb-oxy-pyridin-1-ium 2,4,5-tri-carb-oxy-benzoate monohydrate.

Project description:The title hydrated salt, C6H6NO2 (+)·C10H5O8 (-)·H2O, was isolated from the 1:1 cocrystallization of benzene-1,2,4,5-tetra-carb-oxy-lic acid and isonicotinic acid in ethanol solution. In the crystal, the cation is close to planar [r.m.s. deviation = 0.085 Å for the nine fitted atoms; the C-C-C-O(carbon-yl) torsion angle = -8.7 (4)°], but twists are evident in the anion, with all but the carb-oxy-lic acid group diagonally opposite the carboxyl-ate group being significantly twisted out of the plane of the benzene ring [C-C-C-O(carbon-yl) torsion angles = -118.1 (2), -157.6 (2), 4.3 (3) and 77.3 (3)°]. In the crystal, the ions and water mol-ecules are consolidated into a three-dimensional architecture by O-H⋯O and N-H⋯O hydrogen bonding along with C-H⋯O inter-actions.

| S-EPMC3770392 | 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