Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Rac-3-[(3-Chloro-anilino)(4-chloro-phenyl)meth-yl]thian-4-one.

ABSTRACT: In the title compound, C(18)H(17)Cl(2)NOS, the thio-pyran-one ring adopts a chair conformation, with the substituent in the axial position. The dihedral angle between the two benzene rings is 89.43?(1)°. In the crystal, mol-ecules form inversion dimers through inter-molecular N-H?O hydrogen bonds [graph set R(2) (2)(8)].

SUBMITTER: Harms K

PROVIDER: S-EPMC3295438 | biostudies-literature | 2012 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

rac-3-[(3-Chloro-anilino)(4-chloro-phenyl)meth-yl]thian-4-one.

Harms Klaus K Abaee M Saeed MS Mojtahedi Mohammad M MM Mesbah A Wahid AW

Acta crystallographica. Section E, Structure reports online 20120210 Pt 3

In the title compound, C(18)H(17)Cl(2)NOS, the thio-pyran-one ring adopts a chair conformation, with the substituent in the axial position. The dihedral angle between the two benzene rings is 89.43 (1)°. In the crystal, mol-ecules form inversion dimers through inter-molecular N-H⋯O hydrogen bonds [graph set R(2) (2)(8)]. ...[more]

PMID: 22412549

Similar Datasets

rac-3-[(Anilino)(naphthalen-2-yl)-methyl]thian-4-one.

Project description:In the title compound, C(22)H(21)NOS, the thio-pyran-one ring adopts a chair-like conformation with the substituent in the axial position. The relative configuration of the racemic compound is 3R,7S according to the numbering scheme used in this publication. In the crystal packing, centrosymmetric dimers are built up via N-H⋯O hydrogen bonds, with graph set R(2) (2)(8).

| S-EPMC3295517 | biostudies-literature

2-[(4-Chloro-anilino)meth-yl]phenol.

Project description:In the title compound, C(13)H(12)ClNO, the dihedral angle between the two benzene ring planes is 68.71?(8)°. In the crystal, mol-ecules are linked by pairs of O-H?N hydrogen bonds into inversion dimers, which are further linked by intermolecular N-H?O interactions into a chain running parallel to the a axis.

| S-EPMC3213566 | biostudies-literature

1-(4-Chloro-phen-yl)-3-(2-meth-oxy-anilino)propan-1-one.

Project description:In the title compound, C(16)H(16)ClNO(2), the mol-ecule adopts a bowed conformation, with a dihedral angle of 39.9 (2)° between the aromatic rings. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, generating C(6) chains propagating in [010]. Very weak aromatic π-π stacking is also observed [centroid-centroid distance = 4.040 (2) Å].

| S-EPMC3051662 | biostudies-literature

rac-Dimethyl [(9-anthr-yl)(4-methyl-anilino)meth-yl]phospho-nate.

Project description:The title compound, C(24)H(24)NO(3)P, crystallizes as a racemate with two mol-ecules in the asymmetric unit. The structural features (bond lengths and angles) of the two mol-ecules are almost identical. The dihedral angle between the anthracene and toluidine rings is similar in the two mol-ecules, with values of 48.36 (9) and 51.15 (9)°. The methyl groups of one of the meth-oxy groups in one mol-ecule is disordered over two sets of sites, the major component having a site occupancy of 0.636 (3). In the crystal, both molecules are linked into inversion dimers by pairs of N-H⋯O hydrogen bonds.

| S-EPMC3213493 | biostudies-literature

2-[Anilino(phen-yl)meth-yl]cyclo-heptan-one.

Project description:In the title compound, C20H23NO, the cyclo-hepta-none ring adopts a twist-chair conformation, with the amino-methyl substituent in an equatorial position. The relative configuration of the two stereocenters is R,R. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds into chains along [100].

| S-EPMC3588277 | biostudies-literature

rac-2-[(2-Chloro-phen-yl)(4-chloro-phen-yl)meth-yl]-1,3-dioxolane.

Project description:The title compound, C(16)H(14)Cl(2)O(2), is a chiral mitotane derivative that contains a dioxolane ring and crystallizes from methanol as a racemic mixture. It was obtained in high yield from mitotane and ethyl-eneglycol in alkaline medium, followed by neutralization with sulfuric acid and extraction with ethyl acetate. The mol-ecular structure is stabilized by an intra-molecular C- H⋯ O hydrogen bond. The dihedral angle between the aromatic rings is 80.1 (2)°. The dioxolane ring adopts a puckered envelope conformation with an O atom as the flap.

| S-EPMC3393280 | biostudies-literature

1-{6-Chloro-2-[(2-chloro-3-quinol-yl)meth-oxy]-4-phenyl-3-quinol-yl}ethan-1-one.

Project description:In the title compound, C(27)H(18)Cl(2)N(2)O(2), the 2-chloro-quinoline and 6-chloro-quinoline rings are almost planar, with maximum deviations from their mean planes of 0.072 (1) and 0.044 (1) Å, respectively, for the Cl atoms. The inter-planar angle between these rings is 14.36 (5)°. The inter-planar angle between the 6-chloro-quinoline and phenyl rings is 66.00 (8)°. In the crystal, mol-ecules are inter-linked by weak C-H⋯O, C-H⋯π and π-π stacking [centroid-centroid distances = 3.7453 (10) and 3.7557 (9) Å] inter-actions.

| S-EPMC3007010 | biostudies-literature

4-(2-Chloro-anilino)-3-phenyl-furan-2(5H)-one.

Project description:The title compound, C(16)H(12)ClNO(2), featuring a furan-2(5H)-one (γ-butyrolactone) core, contains two mol-ecules (A and B) in the asymmetric unit, with different dihedral angles between the central ring and the pendant phenyl and chloro-benzene rings [43.33 (8) and 20.16 (8)°, respectively, for A, and 47.79 (8) and 13.87 (8)°, respectively, for B]. In the crystal, the A mol-ecules are linked into [001] chains by single C-H⋯O inter-actions. The B mol-ecules also form [001] chains, but their relative orientations in the chains are quite different to those of the A mol-ecules so that adjacent B mol-ecules are linked by two C-H⋯O hydrogen bonds. Finally, C-H⋯O inter-actions and aromatic π-π stacking contacts [centroid-centroid separations = 3.754 (1) and 3.817 (1) Å] link the chains into a two-dimensional array parallel to (010).

| S-EPMC3247478 | biostudies-literature

3-Bromo-meth-yl-2-chloro-meth-yl-1-phenyl-sulfon-yl-1H-indole.

Project description:In the title compound, C(16)H(13)BrClNO(2)S, the indole mean plane forms a dihedral angle of 73.59 (19)° with the phenyl ring. The mol-ecular structure is stabilized by weak intra-molecular C-H⋯O inter-actions. The Br atom is disordered over two positions with site occupancy factors of 0.7 and 0.3.

| S-EPMC2960947 | biostudies-literature

rac-4-Chloro-2-[({2-[(3-chloro-6-hy-droxy-2,4-dimethyl-benz-yl)(meth-yl)amino]-prop-yl}(meth-yl)amino)-meth-yl]-3,5-dimethyl-phenol.

Project description:The title compound, C(23)H(32)Cl(2)N(2)O(2), a potential chiral ligand for coordination chemistry, was prepared by a two-step reaction. The mol-ecule is located on a crystallographic centre of inversion. As a result, the methyl group bonded to the methyl-ene group is disordered over two equally occupied positions, sharing the same site as the H atom of the chiral C atom. As a further consequence of the crystallographic centrosymmetry, the 1,2-diamino-propane unit adopts an anti-periplanar conformation and the two benzene rings are coplanar. The central chain is in an all-trans arrangement. An intra-molecular O-H?N hydrogen bond makes an S(6) ring motif. A C-H?? inter-action links the mol-ecules into one-dimensional chains along the [001] direction.

| S-EPMC3470356 | 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