Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(E)-1-(2,5-Dichloro-thio-phen-3-yl)ethan-one [8-(trifluoro-meth-yl)quinolin-4-yl]hydrazone.

ABSTRACT: In the title compound, C(16)H(10)Cl(2)F(3)N(3)S, the dihedral angle between the quinoline and thio-phene ring systems is 4.94?(10)°. The NH group of the hydrazone moiety does not form a hydrogen bond, due to a steric crowding. In the crystal, the thio-phene ring takes part in weak ?-? stacking inter-actions with the pyridine ring [centroid-to-centroid separation = 3.7553?(19)?Å and inter-planar angle = 5.48?(12)°] and the benzene ring [3.7927?(19)?Å and 4.58?(12)°]. Together, these lead to [100] stacks of mol-ecules in an alternating head-to-tail arrangement, with two ?-? stacking contacts between each adjacent pair.

SUBMITTER: Dayananda AS

PROVIDER: S-EPMC3297859 | biostudies-other | 2012 Mar

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

(E)-1-(2,5-Dichloro-thio-phen-3-yl)ethan-one [8-(trifluoro-meth-yl)quinolin-4-yl]hydrazone.

Dayananda A S AS Yathirajan H S HS Harrison William T A WT Slawin Alexandra M Z AM

Acta crystallographica. Section E, Structure reports online 20120224 Pt 3

In the title compound, C(16)H(10)Cl(2)F(3)N(3)S, the dihedral angle between the quinoline and thio-phene ring systems is 4.94 (10)°. The NH group of the hydrazone moiety does not form a hydrogen bond, due to a steric crowding. In the crystal, the thio-phene ring takes part in weak π-π stacking inter-actions with the pyridine ring [centroid-to-centroid separation = 3.7553 (19) Å and inter-planar angle = 5.48 (12)°] and the benzene ring [3.7927 (19) Å and 4.58 (12)°]. Together, these lead to [100] ...[more]

PMID: 22412662

Similar Datasets

(E)-1-(4-Methyl-phen-yl)ethanone [8-(trifluoro-meth-yl)quinolin-4-yl]hydrazone.

Project description:In the title compound, C(19)H(16)F(3)N(3), the dihedral angle between the naphthalene and quinoline ring systems is 14.58?(8)°. The hydrazone C-N-N=C-C chain is in an extended conformation and its mean plane is nearly coplanar with the quinoline plane [dihedral angle = 3.45?(9)°]. The bond angles within the phenyl ring show the almost additive influence of the two para substituents. In the crystal, weak ?-? [centroid-centroid distances = 3.779?(2) and 3.718?(1)?Å] and C-H?F directional inter-actions join the mol-ecules into centrosymmetric dimers, which are further connected into infinite zigzag chains propagating along a.

| S-EPMC2984078 | biostudies-literature

3,4-Dinitro-2,5-bis-[4-(trifluoro-meth-yl)phen-yl]thio-phene.

Project description:The title compound, C(18)H(8)F(6)N(2)O(4)S, is a precursor for the production of low-band-gap conjugated polymers. In the crystal structure, the dihedral angles between the thio-phene and benzene rings are 35.90?(8) and 61.94?(8)°, and that between the two benzene rings is 40.18?(8)°. The two nitro groups are twisted with respect to the thio-phene ring, the dihedral angles being 53.66?(10) and 31.63?(10)°. Weak inter-molecular C-H?O hydrogen bonding helps to stabilize the crystal structure.

| S-EPMC2969454 | biostudies-literature

Nicotinaldehyde [2,8-bis-(trifluoro-meth-yl)quinolin-4-yl]hydrazone monohydrate.

Project description:In the title compound, C(17)H(10)F(6)N(4)·H(2)O, the pyridine ring is not coplanar with the quinoline ring system; the dihedral angle between the two planes is 21.3 (1)°. One of the trifluoro-methyl group is disordered over two orientations with occupancies of 0.70 (1) and 0.30 (1). The water mol-ecule is disordered over two positions with occupancies of 0.76 (1) and 0.24 (1). In the crystal, the water mol-ecule is linked to the main mol-ecule via N-H⋯O and C-H⋯O hydrogen bonds, and inversion-related pairs are linked via O-H⋯N hydrogen bonds. In addition, a weak π-π inter-action is observed between the pyridine ring and the pyridine ring of the quinoline unit, with a centroid-centroid distance of 3.650 (2) Å.

| S-EPMC3007871 | biostudies-literature

2,5-Dichloro-N-(4-meth-oxy-phen-yl)benzensulfonamide.

Project description:In the title compound, C(13)H(11)Cl(2)NO(3)S, the dihedral angle between the benzene rings is 74.37 (3)°. In the crystal, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into chains along the b axis.

| S-EPMC3051441 | biostudies-literature

1-Furoyl-3-[3-(trifluoro-meth-yl)phen-yl]thio-urea.

Project description:The title compound, C(13)H(9)F(3)N(2)O(2)S, crystallizes with two independent mol-ecules in the asymmetric unit. The central thio-urea core is roughly coplanar with the furan and benzene rings, showing O-C-N-C(S) torsion angles of 2.3 (4) and -11.4 (2)° and (S)C-N-C-C torsion angles of -2.4 (4) and -28.8 (4)°, respectively, in the two independent mol-ecules. The trans-cis geometry of the thio-urea fragment is stabilized by an intra-molecular N-H⋯O hydrogen bond between the H atom of the cis thio-amide and the carbonyl O atom. In the crystal structure, inter-molecular N-H⋯S hydrogen bonds form centrosymmetric dimers extending along the b axis.

| S-EPMC2977699 | biostudies-literature

1-{5-[2-Chloro-5-(trifluoro-meth-yl)phen-yl]thio-phen-2-yl}ethanone.

Project description:In the title molecule, C(13)H(8)ClF(3)OS, the dihedral angle between the mean planes of 2-chloro-5-(trifluoro-meth-yl)phenyl and tiophene rings is 54.37 (5)°. The acethyl group is twisted by 8.1 (2)° with respect to the thio-phene ring. The CF(3) group is disordered over two sets of sites with occupations of 0.49 (3) and 0.51 (3). The crystal packing features C-H⋯F and C-H⋯O hydrogen bonds, forming dimers which are connected into chains along the c axis by C-H⋯O hydrogen bonds and C-Cl⋯π [Cl⋯π = 3.415 (1) Å and C-Cl⋯π = 151.56 (5)°] inter-actions. The chains are further connected into layers perpendicular to the a axis by C-H⋯O inter-actions.

| S-EPMC3052071 | biostudies-literature

3,4-Dimeth-oxy-benzaldehyde [2,8-bis-(trifluoro-meth-yl)quinolin-4-yl]hydrazone.

Project description:In the title compound, C(20)H(15)F(6)N(3)O(2), the quinoline ring system is almost coplanar with the benzene ring; the dihedral angle between the two planes is 2.31?(8)°. The crystal structure displays an inter-molecular C-H?F hydrogen bond. In addition, a weak ?-? inter-action is observed between the unfused benzene ring and the benzene ring of quinoline, with a centroid-centroid distance of 3.586?(1)?Å.

| S-EPMC3006850 | biostudies-other

N-(4-Chloro-butano-yl)-N'-[2-(trifluoro-meth-yl)phen-yl]thio-urea.

Project description:In the title compound, C(12)H(12)ClF(3)N(2)OS, the dihedral angle between the benzene ring and the thio-urea fragment is 69.41 (5)°. The thio-urea N-H atoms adopt an anti conformation, such that one of them forms an intra-molecular N-H⋯O hydrogen bond, generating an S(6) ring. In the crystal, both N-H groups form inversion dimers, one via a pair of N-H⋯S hydrogen bonds and one via a pair of N-H⋯O hydrogen bonds. These lead to R(2) (2)(8) and R(2) (2)(12) loops, respectively. Weak C-H⋯Cl, C-H⋯F, C-H⋯S and π-π [centroid-centroid separation = 3.7098 (6)Å and slippage = 1.853 Å] inter-actions also occur.

| S-EPMC3343992 | biostudies-literature

1-[3,5-Bis(trifluoro-meth-yl)phen-yl]-3-(2-pyrid-yl)thio-urea.

Project description:The title compound, C(14)H(9)F(6)N(3)S, exhibits a nearly planar conformation in the solid state, with a dihedral angle between the planes of the benzene and pyridine rings of 14.86 (3)°. The pyridine N atom allows for the formation of a six-membered N-H⋯N(py) hydrogen-bonded ring, thus forcing the two amide H atoms of the thio-urea group to point in opposite directions. The second N-H group forms an inter-molecular N-H⋯S hydrogen bond with the S atom of an adjacent mol-ecule. The F atoms of the two trifluoro-methyl groups display rotational disorder around the C-CF(3) axis, with an occupancy ratio of 0.54 (1):0.46 (1).

| S-EPMC2961226 | biostudies-literature

1,4-Dimeth-oxy-2,5-bis-{2-[4-(trifluoro-meth-yl)phen-yl]ethyn-yl}benzene.

Project description:The asymmetric unit of the title compound, C(26)H(16)F(6)O(2), contains one half of the mol-ecule situated on an inversion centre. In the rod-like mol-ecule, the two terminal benzene rings form a dihedral angle of 71.9 (1)° with the central benzene ring. The trifluoro-methyl group is rotationally disordered over two orientations in a 0.53 (1):0.47 (1) ratio. The crystal packing exhibits no classical inter-molecular inter-actions.

| S-EPMC3151946 | 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