Browse
Submit Data
Databases
API
Help

Dataset Information

23 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 2-{3-[(6-chloro-pyridin-3-yl)meth-yl]-2-(nitro-imino)-imidazolidin-1-yl}acetate.

ABSTRACT: In the title compound, C(13)H(16)ClN(5)O(4), the imidazole ring is in a slight envelope conformation. The dihedral angle between the pyridine ring and the four essentially planar atoms [maximum deviation 0.015 (2) Å] of the imidazole ring is 80.8 (1)°. In, the crystal, weak C-H⋯O and C-H⋯N hydrogen bonds are present. In addition, there are weak π-π stacking inter-actions between symmetry-related pyridine rings with a centroid-centroid distance of 3.807 (1) Å.

SUBMITTER: Kapoor K

PROVIDER: S-EPMC3343957 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

1-[(6-Chloro-pyridin-3-yl)meth-yl]imidazolidin-2-iminium chloride.

Project description:The title compound, C(9)H(12)ClN(4) (+)·Cl(-), is a natural metabolic product of imidacloprid [systematic name: (E)-1-(6-chloro-3-pyridyl-meth-yl)-N-nitro-imidazolidin-2-yl-idene-amine] and was obtained by the reduction of the latter using Fe in HCl. The dihedral angle between the pyridine and imidazole rings is 62.09?(12)°. The crystal structure is stabilized by N-H?Cl and C-H?Cl inter-actions involving the chloride anion. The pyridine N and the chloride atoms are not involved in inter-molecular inter-actions.

| S-EPMC3254490 | biostudies-literature

2-[(5-Chloro-pyridin-2-yl-imino)-meth-yl]phenol.

Project description:In the title compound, C12H9ClN2O, the dihedral angle between the aromatic rings is 1.78 (4)° and an intra-molecular O-H⋯N hydrogen bond closes an S(6) ring. In the crystal, C-H⋯O and C-H⋯N hydrogen bonds connect the mol-ecules into [001] chains.

| S-EPMC9462149 | biostudies-literature

4-[(E)-(3-Chloro-4-methyl-phen-yl)imino-meth-yl]-2-methoxy-3-nitro-phenyl acetate.

Project description:The title compound, C(17)H(15)ClN(2)O(5), displays a trans-configuration with respect to the C=N double bond. The mol-ecule is twisted, the dihedral angle between the mean planes of the two benzene rings being 18.70 (12)°. The nitro, meth-oxy and acetyl groups are oriented at 80.70 (11), 35.2 (2) and 72.35 (10)°, respectively, to the benzene ring to which they are bonded. The crystal structure is stabilized by weak C-H⋯O hydrogen-bonding contacts.

| S-EPMC3274996 | biostudies-literature

Ethyl 2-{3-[(2-chloro-1,3-thia-zol-5-yl)meth-yl]-4-nitro-imino-1,3,5-triazinan-1-yl}acetate.

Project description:In the title compound, C(11)H(15)ClN(6)O(4)S, which belongs to the neonicotinoid class of insecticidally active heterocyclic compounds, the six-membered triazine ring adopts an opened envolope conformation. The planar nitro imine group [dihedral angle between nitro and imine groups = 1.07?(7)°] and the thia-zole ring are oriented at a dihedral angle of 69.62?(8)°. A classical intra-molecular N-H?O hydrogen bond is found in the mol-ecular structure. Moreover, one classical inter-molecular N-H?N and four non-classical C-H?O and C-H?N hydrogen bonds are also present in the crystal structure. Besides inter-molecular hydrogen bonds, the Cl atom forms an inter-molecular short contact [3.020?(2)?Å] with one of the nitro O atoms.

| S-EPMC2979404 | biostudies-other

1-[(6-Chloro-pyridin-3-yl)meth-yl]-imidazolidin-2-one.

Project description:In the title mol-ecule, C(9)H(10)ClN(3)O, the dihedral angle between the pyridine ring and imidazoline ring mean plane [maximum deviation = 0.031-(3)?Å] is 76.2?(1)°. In the crystal, N-H?O hydrogen bonds link pairs of mol-ecules to form inversion dimers. In addition, weak C-H?N hydrogen bonds and ?-? stacking inter-actions between pyridine rings [centroid-centroid distance = 3.977?(2)?Å] are observed.

| S-EPMC3379492 | biostudies-other

Ethyl (E)-2-methoxy-imino-2-(4-nitro-benzo-yl)acetate.

Project description:The title mol-ecule, C(12)H(12)N(2)O(6), features an E conformation about the oxime group. The methoxy-imino and ester residues are effectively coplanar with each other (r.m.s. deviation for the nine non-H atoms = 0.127 Å) and almost orthogonal [with dihedral angles of 99.44 (13) and -77.85 (13)°, respectively] to the carbonyl and nitro-phenyl groups which lie to either side of this central plane. The crystal structure is consolidated by C-H⋯O contacts.

| S-EPMC2979917 | biostudies-literature

2-{[3-Chloro-4-(4-chloro-phen-oxy)phen-yl]imino-meth-yl}-4-nitro-phenol.

Project description:In the title compound, C19H12Cl2N2O4, the imine bond length of 1.257 (6) Å is typical of a double bond. The dihedral angle between the para-nitro benzene ring and the central benzene ring is 12.06 (3)° and that between the central benzene and the para-chloro benzene ring is 73.81 (2)°. An intra-molecular O-H⋯N hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are linked together by two pairs of C-H⋯O interactions (to the same O atom acceptor), forming inversion dimers. A short Cl⋯Cl contact [3.232 (4) Å] is observed.

| S-EPMC3685046 | biostudies-literature

(4-Chloro-2-{[(pyridin-2-ylmeth-yl)imino]-meth-yl}phenolato)iodido(methanol)zinc(II).

Project description:The title Schiff base zinc(II) complex, [Zn(C(13)H(10)ClN(2)O)I(CH(3)OH)], was synthesized by the reaction of 5-chloro-salicyl-aldehyde, 2-amino-methyl-pyridine and zinc iodide in methanol. The Zn(II) atom is five-coordinated by one phenolate O atom, one imine and one pyridine N atom of the Schiff base ligand, one methanol O atom and one I atom, forming a distorted square-pyramidal geometry, with the I atom at the apical site. The dihedral angle between the benzene and pyridine rings is 22.9 (2)°. In the crystal, centrosymmetrically related mol-ecules are linked through inter-molecular O-H⋯O hydrogen bonds, forming dimers.

| S-EPMC3052144 | biostudies-literature

2-Bromo-4-chloro-6-[(1-phenyl-ethyl)-imino-meth-yl]phenol.

Project description:The title compound, C(15)H(13)BrClNO, is a Schiff base derived from the condensation of equimolar quanti-ties of 3-bromo-5-chloro-salicylaldehyde and 1-phenyl-ethanamine. The structure displays a trans configuration with respect to the imine C=N double bond. The N atom is also involved in an intra-molecular O-H-N hydrogen bond, which stabilizes the configuration of the compound.

| S-EPMC2959591 | biostudies-literature

4-Chloro-2-[(E)-2-(4-methoxy-phen-yl)ethyl-imino-meth-yl]phenol.

Project description:In the title Schiff base, C(16)H(16)ClNO(2), the 2-(4-methoxy-phen-yl)ethyl (CH(3)OC(6)H(4)CH(2)CH(2)-; r.m.s. deviation = 0.10 Å) and 4-chloro-2-(imino-meth-yl)phenol (N=CHC(6)H(3)ClOH; r.m.s. deviation = 0.01 Å) portions are both essentially planar, the two parts being inclined at an angle of 61.8 (1)°. The hydroxy group forms a hydrogen bond to the imino N atom.

| S-EPMC2977750 | 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