Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Guanidinium 4-amino-benzoate.

ABSTRACT: In the title compound, CH(6)N(3) (+)·C(7)H(6)NO(2) (-), the cation and anion lie on crystallographic mirror planes. The 4-amino-benzoate anion is almost in a planar conformation with a maximum deviation of 0.024?(2)?Å for the N atom. The bond length in the deprotonated carboxyl group is inter-mediate between those of normal single and double Csp(2)=O bonds, indicating delocalization of the charge over both O atoms of the COO(-) group. In the crystal, N-H?O hydrogen bonds assemble the ions in layers propagating in the bc plane. This structure is very similar to that of guanidinium benzoate.

SUBMITTER: Pereira Silva PS

PROVIDER: S-EPMC2983752 | biostudies-literature | 2010 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Guanidinium 4-amino-benzoate.

Pereira Silva P S PS Ramos Silva M M Paixão J A JA Matos Beja A A

Acta crystallographica. Section E, Structure reports online 20100206 Pt 3

In the title compound, CH(6)N(3) (+)·C(7)H(6)NO(2) (-), the cation and anion lie on crystallographic mirror planes. The 4-amino-benzoate anion is almost in a planar conformation with a maximum deviation of 0.024 (2) Å for the N atom. The bond length in the deprotonated carboxyl group is inter-mediate between those of normal single and double Csp(2)=O bonds, indicating delocalization of the charge over both O atoms of the COO(-) group. In the crystal, N-H⋯O hydrogen bonds assemble the ions in lay ...[more]

PMID: 21580297

Similar Datasets

Guanidinium 3-nitro-benzoate.

Project description:The title compound, CH(6)N(3) (+)·C(7)H(4)NO(4) (-), an anhydrous guanidinium salt, shows a N-H⋯O hydrogen-bond network in which the guanidinium cation is involved in three cyclic R(2) (1)(6) hydrogen-bonding associations with separate carboxyl-ate O-atom acceptors. Further peripheral associations include a cyclic R(1) (2)(4) cation-anion inter-action, forming inter-linked undulating sheets in the three-dimensional structure.

| S-EPMC3007565 | biostudies-literature

Amino-guanidinium hydrogen fumarate.

Project description:The title compound, CH(7)N(4) (+)·C(4)H(3)O(4) (-), is a molecular salt in which the amino-guanidinium cations and fumarate monoanions are close to planar, with maximum deviations of 0.011?(1) and 0.177?(1)?Å, respectively. The crystal packing is stabilized by inter-molecular N-H?O and O-H?O hydrogen bonds.

| S-EPMC2968477 | biostudies-literature

Amino-guanidinium hydrogen succinate.

Project description:The title compound, CH(7)N(4) (+)·C(4)H(5)O(4) (-), is a molecular salt containing discrete amino-guanidinium and succinate ions. The amino-guanidinium cation is nearly planar, with a maximum deviation of 0.035?(1)?Å. The dihedral angle between the amino-guanidinium cation and the succinate anion is 3.35?(6)°. The crystal packing exhibits inter-molecular N-H?O and O-H?·O hydrogen bonds.

| S-EPMC2968605 | biostudies-literature

Bis[1-(isopropyl-ideneamino)guanidinium] bis-(3-nitro-benzoate) monohydrate.

Project description:The asymmetric unit of the title salt hydrate, 2C(4)H(11)N(4) (+)·2C(7)H(4)NO(4) (-)·H(2)O, comprises two independent 1-(isopropyl-ideneamino)guanidinium cations, two independent 3-nitro-benzoate anions and a water mol-ecule of crystallization. There are minimal geometric differences between the two planar [maximum deviations 0.061?(2) and 0.088?(2)?Å] cations, and between the two almost planar anions [C-C-C-O and C-C-N-O torsion angles of 0.3?(3) and 11.1?(4) °, respectively in the first anion and -173.7?(2) and -0.1?(4), respectively in the second anion]. Extensive O-H?O and N-H?O hydrogen bonding between all components of the structure leads to the formation of a two-dimensional array with an undulating topology in the bc plane.

| S-EPMC2972075 | biostudies-literature

2-Amino-anilinium benzoate.

Project description:In the crystal of the title molecular salt, C(6)H(9)N(2) (+)·C(7)H(5)O(2) (-), the cations and anions are linked by N-H?O hydrogen bonds, buiding an R(2) (2)(9) ring. Futher N-H?O hydrogen bonds generate chains, which develop parallel to the a axis through the formation of R(4) (3)(10) rings..

| S-EPMC3011433 | biostudies-literature

Imidazolium 4-amino-benzoate.

Project description:In the title salt, C(3)H(5)N(2) (+)·C(7)H(6)NO(2) (-), the carboxyl-ate group of the 4-amino-benzoate anion forms a dihedral angle of 13.23 (17)° with respect to the benzene ring. There are N-H⋯O hydrogen-bonding inter-actions between the anion and cation, and weak inter-molecular C-H⋯O contacts with carboxyl-ate O-atom acceptors of the 4-amino-benzoate anion result in extended three-dimensional R(4) (4)(22) and R(5) (6)(30) edge-fused rings along the [100], [010] and [001] directions.

| S-EPMC2971980 | biostudies-literature

Crystal structures of 2-amino-2-oxoethyl 4-bromo-benzoate, 2-amino-2-oxoethyl 4-nitro-benzoate and 2-amino-2-oxoethyl 4-amino-benzoate monohydrate.

Project description:The title mol-ecules were synthesized by the reaction of 4-substituted sodium benzoates with chloro-acetic acid amide in the presence of di-methyl-formamide. The yields of 2-amino-2-oxoethyl 4-bromo-benzoate, C9H8BrNO3, I, 2-amino-2-oxoethyl 4-nitro-benzoate, C9H8N2O5, II, and 2-amino-2-oxoethyl 4-amino-benzoate monohydrate, C9H10N2O3·H2O, III, are 86, 78 and 88%, respectively. The low yield of II is explained by the reduced reactivity of the mol-ecule in a nucleophilic exchange reaction because of the negative induction and negative mesomeric effects of the nitro group on the benzene ring. Single crystals were obtained from the products under the same (temperature and solvent) conditions. In the case of III, the crystals formed as a monohydrate. In all three crystal structures, the same type of inter-molecular N-H⋯O hydrogen bonds are observed, but the mol-ecules differ in some torsion angles as well as in the dihedral angles between the mean planes of the benzene rings and the amide groups.

| S-EPMC7784646 | biostudies-literature

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

Project description:In the title molecular salt, C(5)H(6)ClN(2) (+)·C(7)H(6)NO(2) (-), the cations and anions are connected by cation-to-anion and anion-to-anion N-H?O hydrogen bonds into a three-dimensional network. The dihedral angle between the ring and the CO(2) group in the anion is 7.14?(7)°.

| S-EPMC3515278 | biostudies-literature

2-Amino-5-methyl-pyridinium 2-amino-benzoate.

Project description:In the 2-amino-benzoate anion of the title salt, C(6)H(9)N(2) (+)·C(7)H(6)NO(2) (-), an intra-molecular N-H?O hydrogen bond is observed. The dihedral angle between the ring and the CO(2) group is 8.41?(13)°. 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 R(2) (2)(8) ring motif. The ion pairs are further connected via N-H?O hydrogen bonds, resulting in a donor-donor-acceptor-acceptor (DDAA) array of quadruple hydrogen bonds. The crystal structure also features a weak N-H?O hydrogen bond and a C-H?? inter-action, resulting in a three-dimensional network.

| S-EPMC3515287 | biostudies-literature

2-Amino-4-methyl-pyridinium 4-amino-benzoate.

Project description:In the structure of the title salt, C(6)H(9)N(2) (+)·C(7)H(6)NO(2) (-), the 4-amino-benzoate anions are linked to adjacent anions and 2-amino-4-methyl-pyridinium cations via N-H?O hydrogen bonds, forming a three-dimensional supra-molecular structure. The crystal structure also shows a weak C-H?O hydrogen bond between adjacent anions. Within the 4-amino-benzoate anion, the carboxyl-ate group is twisted by 14.0?(4)° with respect to the benz-ene ring.

| S-EPMC2961432 | 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