Browse
Submit Data
Databases
API
Help

Dataset Information

13 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

7-Chloro-4-[(7-chloro-quinolin-4-yl)sulfan-yl]quinoline dihydrate.

ABSTRACT: In the title thio-ether dihydrate, C(18)H(10)Cl(2)N(2)S·2H(2)O, the S-bound quinolinyl residues are almost orthogonal, forming a dihedral angle of 72.36?(4)°. In the crystal, the four water mol-ecules are connected via an eight-membered {?OH}(4) synthon with each of the four pendent water H atoms hydrogen bonded to a pyridine N atom to stabilize a three-dimensional architecture.

SUBMITTER: Wardell JL

PROVIDER: S-EPMC3344064 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

7-Chloro-4-[(7-chloro-quinolin-4-yl)sulfan-yl]quinoline dihydrate.

Wardell James L JL Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20120321 Pt 4

In the title thio-ether dihydrate, C(18)H(10)Cl(2)N(2)S·2H(2)O, the S-bound quinolinyl residues are almost orthogonal, forming a dihedral angle of 72.36 (4)°. In the crystal, the four water mol-ecules are connected via an eight-membered {⋯OH}(4) synthon with each of the four pendent water H atoms hydrogen bonded to a pyridine N atom to stabilize a three-dimensional architecture. ...[more]

PMID: 22589973

Similar Datasets

4-[(E)-2-(2-Chloro-benzyl-idene)hydrazin-1-yl]quinolin-1-ium chloride dihydrate.

Project description:In the title hydrated salt, C(16)H(13)ClN(3) (+)·Cl(-)·2H(2)O, a small twist is evident in the cation so that the chloro-benzene ring is not coplanar with the central hydrazinyl group [the N-C-C-C torsion angle = -4.8?(12)°]. The conformation about the imine N=C bond [1.284?(10)?Å] is E. The components of the structure are connected into a three-dimensional architecture via O-H?O, O-H?Cl and N-H?Cl hydrogen bonds. One water H atom is disposed over two sites of equal occupancy.

| S-EPMC3379418 | biostudies-literature

1-{6-Chloro-2-[(2-chloro-6-methyl-quinolin-3-yl)meth-oxy]-4-phenyl-quinolin-3-yl}ethanone.

Project description:In the title compound, C(28)H(20)Cl(2)N(2)O(2), the 2-chloro-quinoline and 6-chloro-quinoline ring systems are twisted slightly, making a dihedral angle of 4.05?(3)°. The dihedral angle between the 2-quinoline ring system and the phenyl ring attached to it is 74.43?(5)°. In the crystal structure, a pair of inter-molecular C-H?O hydrogen bonds connect the mol-ecules, forming centrosymmetric dimers with R(2) (2)(16) motifs. The dimers are further consolidated by a C-H?? inter-action and a ?-? stacking inter-action with a centroid-centroid distance of 3.6562?(10)?Å.

| S-EPMC3006731 | biostudies-literature

4-(4-Chloro-phenyl-sulfan-yl)-1-[(E)-2-(4-chloro-phenyl-sulfan-yl)-1-phenyl-ethen-yl]-3-phenyl-1H-pyrazole.

Project description:In the title compound, C(29)H(20)Cl(2)N(2)S(2), the pyrazole ring adopts a planar conformation. The chlorophenyl rings are twisted from the pyrazole ring at angles of 52.74?(14) and 29.92?(13)°, respectively. The crystal structure is stabilized by C-H?N and C-H?? inter-actions.

| S-EPMC2959571 | biostudies-literature

2-[(4-Chloro-benz-yl)sulfan-yl]-4-(2-methyl-prop-yl)-6-(phenyl-sulfan-yl)pyrimidine-5-carbonitrile.

Project description:In the title compound, C(22)H(20)ClN(3)S(2), the S-bound benzene rings are inclined [dihedral angles = 78.13?(10) and 36.70?(9)°] with respect to the pyrimidine ring. The methyl-propyl group occupies a position normal to the pyrimidine ring [N-C-C-C torsion angle = 92.3?(2)°]. In the crystal, supra-molecular layers are formed in the bc plane, being consolidated by C-H?? and ?-? inter-actions, the latter between the pyrimidine and S-bound benzene rings [inter-centroid distance = 3.7683?(12)?Å].

| S-EPMC3393322 | biostudies-literature

7-Chloro-4-(piperazin-1-yl)quinoline.

Project description:There are two mol-ecules in the asymmetric unit (Z' = 2) of the title compound, C(13)H(14)ClN(3), Each mol-ecule is linked by N-H?N hydrogen bonds to another of the same type in a chain in [110]. The crystal studied was a non-merohedral twin with components 0.622?(2) and 0.378?(2).

| S-EPMC3344606 | biostudies-literature

(2-Chloro-6-methyl-quinolin-3-yl)methanol.

Project description:The title compound, C(11)H(10)ClNO, is close to being planar (r.m.s deviation for the non-H atoms = 0.026?Å). In the crystal, mol-ecules are linked by O-H?O hydrogen bonds, generating C(2) chains, and weak C-H?? inter-actions and aromatic ?-? stacking inter-actions [centroid-centroid distance = 3.713?(3)?Å] help to consolidate the structure.

| S-EPMC3007021 | biostudies-literature

(2-Chloro-benzo[h]quinolin-3-yl)methanol.

Project description:In the title mol-ecule, C(14)H(10)ClNO, all non-H atoms are coplanar (r.m.s deviation = 0.0266 Å). In the crystal, symmetry-related mol-ecules are hydrogen bonded via inter-molecular O-H⋯O inter-actions, forming chains along the b axis.

| S-EPMC2983997 | biostudies-literature

Crystal structure of diethyl 2-[(2-sulfan-yl-quinolin-3-yl)methyl-idene]malonate.

Project description:In the title compound, C17H17N O4S, the quinoline ring system is nearly planar, with a maximum deviation of 0.0496 (16) Å. A weak intra-molecular C-H⋯O inter-action is observed. In the crystal, C-H⋯O, S-H⋯N and π-π stacking inter-actions between the fused benzene ring of quinoline and the pyridine moieties [shortest centroid-centroid distance = 3.6754 (11) Å] are observed. Inversion-related weak C-H⋯O inter-molecular inter-actions diagonally along [010], with R 2 (2)(10) ring motifs, and S-H⋯N inter-molecular inter-actions diagonally along [100], with R 2 (2)(8) ring motifs, are present, forming a three-dimensional network structure. No classical hydrogen bonds are observed.

| S-EPMC4571415 | biostudies-literature

3-(4-Chloro-phen-yl)-1-[(E)-1-(4-chloro-phen-yl)-2-(4-methyl-phenyl-sulfan-yl)ethen-yl]-4-(4-methyl-phenyl-sulfan-yl)-1H-pyrazole.

Project description:In the title compound, C(31)H(24)Cl(2)N(2)S(2), the pyrazole ring adopts planar conformation with a maximum deviation of 0.002?(2)?Å. The chloro-phenyl rings are twisted out of the plane of the pyrazole ring by 75.1?(1) and 39.5?(1)°. The crystal packing is controlled by weak intermolecular C-H?? interactions.

| S-EPMC2971206 | biostudies-literature

2,5-Bis[(3-chloro-benz-yl)sulfan-yl]-1,3,4-thia-diazole.

Project description:The complete mol-ecule of the title compound, C(16)H(12)Cl(2)N(2)S(3), is generated by crystallographic twofold symmetry, with the S atom of the thiadiazole ring lying on the rotation axis. The dihedral angle between the mean planes of the 1,3,4-thia-diazole and benzene rings is 87.19?(7)°. In the crystal, mol-ecules are linked by C-H?N inter-actions and short S?S contacts [3.3389?(9)?Å] occur.

| S-EPMC3379226 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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