Browse
Submit Data
Databases
API
Help

Dataset Information

34 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-(Cyano-meth-yl)anilinium 4-methyl-benzene-sulfonate monohydrate.

ABSTRACT: In the title salt, C(8)H(9)N(2) (+)·C(7)H(7)O(3)S(-)·H(2)O, the dihedral angle between the cation and anion benzene rings is 50.1?(4)°. In the cation, the cyano-methyl group is twisted from the plane of the benzene ring [C-C-C-N = -86?(12)°]. In the crystal, the cations, anions and water mol-ecules are linked by N-H?O and O-H?O hydrogen bonds, forming a chain along the c axis.

SUBMITTER: Lin JR

PROVIDER: S-EPMC3007019 | biostudies-literature | 2010 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-(Cyano-meth-yl)anilinium 4-methyl-benzene-sulfonate monohydrate.

Lin Jin Rui JR

Acta crystallographica. Section E, Structure reports online 20100605 Pt 7

In the title salt, C(8)H(9)N(2) (+)·C(7)H(7)O(3)S(-)·H(2)O, the dihedral angle between the cation and anion benzene rings is 50.1 (4)°. In the cation, the cyano-methyl group is twisted from the plane of the benzene ring [C-C-C-N = -86 (12)°]. In the crystal, the cations, anions and water mol-ecules are linked by N-H⋯O and O-H⋯O hydrogen bonds, forming a chain along the c axis. ...[more]

PMID: 21587801

Similar Datasets

2,4-Dichloro-anilinium 4-chloro-benzene-sulfonate monohydrate.

Project description:The asymmetric unit of the title compound, C(6)H(6)Cl(2)N(+)·C(6)H(4)ClO(3)S(-)·H(2)O, contains two 2,4-dichloro-anilinium cations, two 4-chloro-phenyl-sulfonate anions and two water mol-ecules. The three H atoms of the positively charged NH(3) group have two O atoms of the negatively charged sulfonate anion and one O atom of the water mol-ecule as acceptors. Similarly, the two H atoms of the water mol-ecule have two O atoms of two different negatively charged sulfonate anions as acceptors. Further, one of the O atoms of the sulfonate anion is involved in simultaneous hydrogen bonds with two H atoms, one from the positively charged NH(3) group and the other from the water mol-ecule. In the crystal, mol-ecules are packed into a layer structure through N-H?O(S), N-H?O(H(2)O) and N-H?O(S)?H-O(H(2)O) (three-centre) hydrogen bonding, the chains running along the c axis.

| S-EPMC3089207 | biostudies-literature

2-Methyl-carbamoyl-4-{4-[3-(trifluoro-meth-yl)benzamido]phen-oxy}pyridinium 4-methyl-benzene-sulfonate monohydrate.

Project description:The asymmetric unit of the title compound, C(21)H(17)F(3)N(3)O(3) (+)·C(7)H(7)O(3)S(-)·H(2)O, contains two formula units. In one of the cations, the pyridinium and trifluoro-methyl benzene rings form dihedral angles of 87.42 (8) and 45.92 (8)°, respectively, with the central benzene ring [79.56 (8) and 43.52 (8)° in the other cation]. In the crystal structure, N-H⋯O, O-H⋯O and C-H⋯O hydrogen bonds link the ions and water mol-ecules, forming a three-dimensional network.

| S-EPMC2979972 | biostudies-literature

1-Methyl-2-[(E)-2,4,5-trimeth-oxy-styr-yl]pyridinium 4-meth-oxy-benzene-sulfonate monohydrate.

Project description:In the title compound, C(17)H(20)NO(3) (+)·C(7)H(7)O(4)S(-)·H(2)O, the cation exists in an E configuration with respect to the C=C bond and is twisted with a dihedral angle of 17.81?(8)° between the pyridinium and benzene rings. The benzene ring of the anion is almost parallel to the pyridinium ring [dihedral angle = 3.45?(9)°], whereas it is inclined to the benzene ring of the cation [dihedral angle = 17.62?(8)°]. The crystal structure is stabilized by O-H?O hydrogen bonds and weak C-H?O inter-actions which link the cations, anions and water mol-ecules into chains along the a axis. ?-? inter-actions with centroid-centroid distances of 3.7751?(9) and 3.7920?(11)?Å are also observed.

| S-EPMC3100012 | biostudies-literature

(E)-2-[4-(Diethyl-amino)-styr-yl]-1-methyl-pyridinium 4-meth-oxy-benzene-sulfonate monohydrate.

Project description:In the cation of the title compound, C(18)H(23)N(2) (+)·C(7)H(7)O(4)S(-)·H(2)O, one ethyl group of the diethyl-amino unit is disordered over two sets of sites in a 0.665 (6):0.335 (6) ratio. The styrylpyridinium unit is nearly planar, with a dihedral angle between the pyridinium and benzene rings of 4.27 (8)°. In the crystal, the anion ring is almost perpendicular to the aromatic rings of the cation; the sulfonate-substituted benzene ring forms dihedral angles of 89.60 (8) and 89.37 (8)°, respectively, with the pyridinium and benzene rings of the cation. In the crystal, the three components are linked into a three-dimensional network by O-H⋯O and C-H⋯O hydrogen bonds. π-π inter-actions with centroid-centroid distances of 3.6999 (9) and 3.7106 (9) Å are also present.

| S-EPMC3435741 | biostudies-literature

4-(Cyano-meth-yl)anilinium chloride.

Project description:The crystal structure of the title compound, C(8)H(9)N(2) (+)·Cl(-), is stabilized by N-H?Cl hydrogen bonds.

| S-EPMC2979662 | biostudies-literature

3,4-Dimethyl-anilinium 4-methyl-benzene-sulfonate.

Project description:In the crystal structure of the title compound, C(8)H(12)N(+)·C(7)H(7)O(3)S(-), N-H?O hydrogen bonds link the cations and anions into ribbons parallel to the c axis. N-H?S inter-actions also occur.

| S-EPMC3201403 | biostudies-literature

4-Chloro-anilinium 4-methyl-benzene-sulfonate.

Project description:In the crystal structure of the title salt, C(6)H(7)ClN(+)·C(7)H(7)O(3)S(-), the cations and anions are linked via N-H⋯O hydrogen bonds into double chains in [101]. Weak inter-molecular C-H⋯π-ring inter-actions link these chains into layers parallel to the ac plane.

| S-EPMC3238943 | biostudies-literature

3-Chloro-anilinium 4-methyl-benzene-sulfonate.

Project description:In the crystal structure of the title salt, C(6)H(7)ClN(+)·C(7)H(7)O(3)S(-), the cations and anions are linked via N-H⋯O hydrogen bonds into doubled chains in [010]. Weak inter-molecular C-H⋯π inter-actions further link these chains into layers parallel to the bc plane.

| S-EPMC3247339 | biostudies-literature

3-Fluoro-anilinium 4-methyl-benzene-sulfonate.

Project description:In the crystal structure of the title salt, C(6)H(7)FN(+)·C(7)H(7)O(3)S(-), the components are linked into chains along [010] via N-H⋯O hydrogen bonds. Further stabilization is is provided by weak π-π stacking inter-actions, with a centroid-centroid distance of 3.7156 (12) Å.

| S-EPMC3247338 | biostudies-literature

2-Ethyl-6-methyl-anilinium 4-methyl-benzene-sulfonate.

Project description:The title compound, C(9)H(14)N(+)·C(7)H(7)SO(3) (-), contains a 2-ethyl-6-methyl-anilinium cation and a 4-methyl-benzene-sulfonic anion. The cations are anchored between the anions through N-H?O hydrogen bonds. Electrostatic and van der Waals inter-actions, as well as hydrogen bonds, maintain the structural cohesion.

| S-EPMC2968236 | 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