Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(E)-Ethyl 4-[4-(diethyl-amino)styr-yl]benzoate.

ABSTRACT: In the title mol-ecule, C(21)H(25)NO(2), the dihedral angle between the two benzene rings is 4.8?(2)°. Both the ethyl group of the ester group and one of the ethyl groups attached to the N atom are disordered over two sites, the approximate occupancies being 66:34 and 81:19, respectively. In the cystal structure, there are no direction-specific inter-actions.

SUBMITTER: Yao YY

PROVIDER: S-EPMC2915316 | biostudies-literature | 2007 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(E)-Ethyl 4-[4-(diethyl-amino)styr-yl]benzoate.

Yao Yong-Yan YY Lv Long L Zhang Jun-Xiang JX He Hong-Wu HW

Acta crystallographica. Section E, Structure reports online 20071212 Pt 1

In the title mol-ecule, C(21)H(25)NO(2), the dihedral angle between the two benzene rings is 4.8 (2)°. Both the ethyl group of the ester group and one of the ethyl groups attached to the N atom are disordered over two sites, the approximate occupancies being 66:34 and 81:19, respectively. In the cystal structure, there are no direction-specific inter-actions. ...[more]

PMID: 21200824

Similar Datasets

(E)-2-[4-(Diethyl-amino)-styr-yl]-1-ethyl-pyridinium iodide monohydrate.

Project description:In the title hydrated salt, C19H25N2(+)·I(-)·H2O, the 4-(diethyl-amino)-phenyl unit of the cation is disordered over two positions in a 0.847?(3):0.153?(3) ratio. The cation is twisted, with dihedral angles between the pyridinium and benzene rings of 11.25?(13) and 10.7?(8)° for the major and minor components, respectively. In the crystal, the three components are linked into a centrosymmetric 2:2:2 unit by O-H?I and C-H?O hydrogen bonds. ?-? inter-actions with centroid-centroid distances of 3.5065?(7)-3.790?(9)?Å are also present.

| S-EPMC3588554 | biostudies-other

2-[(E)-4-(Diethyl-amino)-styr-yl]-1-methyl-pyridinium iodide.

Project description:In the title compound, C(18)H(23)N(2) (+)·I(-), the cation exists in the E configuration with respect to the ethenyl C=C bond. The pyridinium and benzene rings are nearly coplanar, making a dihedral angle of 4.63 (7)°. The two ethyl groups of the diethyl-amino substituent point in opposite directions with respect to the benzene plane. In the crystal, the cation and the iodide anion are linked by a weak C-H⋯I inter-action. The cations are stacked in an anti-parallel manner along the a axis by a π-π inter-action with a centroid-centroid distance of 3.5262 (9) Å. The crystal structure is further stabilized by C-H⋯π inter-actions.

| S-EPMC2983428 | biostudies-literature

A redetermination of 2-(6-diethyl-amino-3-diethyl-iminio-3H-xanthen-9-yl)benzoate-ethyl gallate (1/1) at room temperature.

Project description:The title compound, C(28)H(30)N(2)O(3)·C(9)H(10)O(5), is a well known red leuco complex of 2-(6-diethyl-amino-3-diethyl-iminio-3H-xanthene-9-yl)benzoate (rhodamine B base abbreviated to RBB: leuco dye) with ethyl gallate (EG: developer). The structure of the complex at room temperature has recently been reported by Sekiguchi, Takayama, Gotanda & Sano [(2007) Chem. Lett. 36, 1010-1011]. The RBB-EG complex forms a dimer (RBB⋯EG⋯EG⋯RBB) through inter-molecular O-H⋯O hydrogen bonds. In a subsequent re-examination of the structure at room temperature, we found the RBB mol-ecule to be disordered with a methyl group of one ethyl substituent of a diethyl-amino group at one extremity of the xanthene unit disordered over two positions [occupancies: 0.735 (5)/0.265 (5)]. Furthermore, at the other end of the xanthene residue, the entire diethyl-amino substituent (i.e. the N atom and the associated C and H atoms) was also disordered over two sites with occupancies 0.653 (7)/0.347 (7). This leads to four kinds of RBB conformations, which, in turn, results in the formation of 16 discrete RBB⋯EG⋯EG⋯RBB dimers in the crystal.

| S-EPMC2968829 | biostudies-literature

(E)-2-[4-(Diethyl-amino)-styr-yl]-1-methyl-pyridinium benzene-sulfonate mono-hydrate.

Project description:The asymmetric unit of the title compound, C(18)H(23)N(2) (+)·C(6)H(5)O(3)S(-)·H(2)O, comprises a 2-[4-(diethyl-amino)-styr-yl]-1-methyl-pyridinium cation, a benzene-sulfonate anion and a solvent water mol-ecule. One ethyl substituent of the diethyl-amino group of the cation is disordered over two positions in a 0.73789 (9):0.26211 (9) ratio. The cation exists in the E configuration with respect to the C=C bond and the π-conjugated system is essentially planar with a dihedral angle of 0.82 (10)° between the pyridinium and benzene rings. The cation and anion are almost orthogonal with a dihedral angle of 86.71 (10)° between the π-conjugated system of the cation and benzene ring of the anion. In the crystal, mol-ecules are arranged into chains along [001] and adjacent chains are linked by weak C-H⋯O inter-actions. The crystal is further stablilized by O-H⋯O hydrogen bonds and weak C-H⋯π inter-actions.

| S-EPMC3051968 | biostudies-literature

2-{[2,2-Bis(diethyl-amino)-ethan-2-ylium-thio-yl]sulfan-yl}-1,1-bis-(diethyl-amino)-ethyl-ium bis-(perchlorate).

Project description:The title salt, C(20)H(42)N(4)S(2) (2+)·2ClO(4) (-), was obtained from the reaction of bis-(diethyl-amino)-carbeniumdithio-carboxyl-ate, (Et(2)N)(2)C(2)S(2), with Fe(ClO(4))(2)·6H(2)O in CH(2)Cl(2). The title compound, in which one of the S atoms of (Et(2)N)(2)C(2)S(2) is bound to a 1,1-bis-(diethyl-amino)-ethane moiety, has two carbenium C atoms, and the charge compensation is provided by two perchlorate anions. The N(2)C-CS(2) bond length is 1.512 (4) Å, corresponding to a C-C single bond, and the dihedral angle between N(2)C- and -CS(2) planes [72.0 (2)°] is smaller than that of (Et(2)N)(2)C(2)S(2) [82.0 (1)°]. The crystal structure features C-H⋯S hydrogen bonds.

| S-EPMC3435765 | biostudies-literature

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

Project description:In the title hydrated mol-ecular salt, C(18)H(23)N(2) (+)·C(6)H(4)ClO(3)S(-)·H(2)O, which shows moderate biological activity against methicillin-resistant Staphylococcus aureus (MRSA), one ethyl group of the 2-[4-(diethyl-amino)-styr-yl]-1-methyl-pyridinium cation is disordered over two orientations in a 0.604 (13):0.396 (13) ratio. The main part of the cation is nearly planar with a dihedral angle of 4.50 (10)° between the pyridinium and benzene rings. In the crystal, the components are linked by O-H⋯O hydrogen bonds and C-H⋯O weak inter-actions. Aromatic π-π stacking inter-actions with centroid-centroid separations of 3.7363 (12) and 3.7490 (13) Å also occur.

| S-EPMC3200709 | 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

Ethyl 4-ethyl-amino-3-nitro-benzoate.

Project description:In the mol-ecule of the title compound, C(11)H(14)N(2)O(4), a bifurcated intra/intermolecular N-H?(O,O) hydrogen bond occurs.The intramolecular component results in a non-planar six-membered ring with a flattened-boat conformation. In the crystal structure, the inter-molecular interaction links the mol-ecules into chains parallel to the b axis.

| S-EPMC2968249 | biostudies-literature

7-Di-ethyl-amino-3-{(E)-4-[(E)-2-(pyridin-4-yl)ethen-yl]styr-yl}-2H-chromen-2-one.

Project description:In the title coumarin derivative, C28H26N2O2, the coumarin unit is approximately planar, with a maximum deviation of 0.048 (3) Å. The central benzene ring is oriented at dihedral angles of 30.15 (14) and 10.51 (11)°, respectively, to the pyridine ring and coumarin ring system. In the crystal, weak C-H⋯O and C-H⋯N hydrogen bonds and weak C-H⋯π inter-actions link the mol-ecules into a three-dimensional supra-molecular architecture.

| S-EPMC3998330 | biostudies-literature

Ethyl 4-[3-(1H-imidazol-1-yl)propyl-amino]-3-nitro-benzoate.

Project description:In the title compound, C(15)H(18)N(4)O(4), the 1H-imidazole ring forms a dihedral angle of 67.12?(8)° with the benzene ring. An S(6) ring motif is formed via an intra-molecular N-H?O hydrogen bond. In the crystal, neighbouring mol-ecules are linked by a pair of inter-molecular N-H?N hydrogen bonds, forming an inversion dimer. The dimers are further linked by a pair of C-H?O hydrogen bonds, leading to the formation of chain along [021]. A C-H?? inter-action involving the centroid of the benzene ring is also observed between the chains.

| S-EPMC3201243 | 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