Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

9-[3-(Dimethyl-amino)-prop-yl]-2-trifluoro-meth-yl-9H-thioxanthen-9-ol.

ABSTRACT: In the title compound, C(19)H(20)F(3)NOS, the dihedral angle between the mean planes of the two benzene rings attached to the thioxanthene ring is 41.8?(7)°; the latter has a slightly distorted boat conformation. The F atoms are disordered over three sets of sites [occupancy ratio = 0.564?(10):0.287?(10):0.148?(5)] and the methyl groups are disordered over two sets of sites [occupancy ratio = 0.72?(4):0.28?(4)]. The crystal packing is stabilized by O-H?N and C-H?S hydrogen bonds and weak C-H?Cg inter-actions.

SUBMITTER: Jasinski JP

PROVIDER: S-EPMC3212278 | biostudies-literature | 2011 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

9-[3-(Dimethyl-amino)-prop-yl]-2-trifluoro-meth-yl-9H-thioxanthen-9-ol.

Jasinski Jerry P JP Golen James A JA Siddegowda M S MS Yathirajan H S HS Swamy M T MT

Acta crystallographica. Section E, Structure reports online 20110702 Pt 8

In the title compound, C(19)H(20)F(3)NOS, the dihedral angle between the mean planes of the two benzene rings attached to the thioxanthene ring is 41.8 (7)°; the latter has a slightly distorted boat conformation. The F atoms are disordered over three sets of sites [occupancy ratio = 0.564 (10):0.287 (10):0.148 (5)] and the methyl groups are disordered over two sets of sites [occupancy ratio = 0.72 (4):0.28 (4)]. The crystal packing is stabilized by O-H⋯N and C-H⋯S hydrogen bonds and weak C-H⋯Cg ...[more]

PMID: 22090935

Similar Datasets

1-(2-Hy-droxy-eth-yl)-4-{3-[(E)-2-(trifluoro-meth-yl)-9H-thioxanthen-9-yl-idene]prop-yl}piperazine-1,4-diium bis-(3-carb-oxy-prop-2-enoate).

Project description:In the title salt, C(23)H(27)F(3)N(2)OS(+)·2C(4)H(3)O(4) (-), a non-merohedral twin [ratio of the twin components = 0.402?(1):0.598?(1)], the -CF(3) group is disordered over two sets of sites with occupancy factors in the ratio 0.873?(2):0.127?(2). The dihedral angle between the two outer aromatic rings of the 9H-thioxanthene unit, whose thio-pyran ring has a screw-boat conformation, is 33.01?(9)°. The diprotonated piperazine ring adopts a chair conformation. In the crystal, inter-molecular O-H?O, N-H?O and C-H?O hydrogen bonds between neighboring mol-ecules form zigzag chains along the a axis and contribute to the stabilization of the packing.

| S-EPMC3213470 | biostudies-literature

1-[(Dimethyl-amino)(phen-yl)meth-yl]naphthalen-2-ol.

Project description:In the title compound, C(19)H(19)NO, the dihedral angle between the naphthyl ring system and the phenyl ring is 79.83?(6)°. An intra-molecular O-H?N hydrogen bond, together with van der Waals inter-actions, stabilizes the mol-ecular conformation.

| S-EPMC2959287 | biostudies-literature

9-[3-(Dimethyl-amino)-prop-yl]-10,10-dimethyl-9,10-dihydro-anthracen-9-ol.

Project description:The asymmetric unit of the title compound, C(21)H(27)NO, contains two mol-ecules (A and B). In mol-ecule A, the central ring of the anthrone unit adopts a shallow boat conformation and the dihedral angle between the benzene rings is 18.96?(7)°. In mol-ecule B, the central ring is close to being planar (r.m.s. deviation = 0.078?Å) and the dihedral angle between the aromatic rings is 7.82?(7)°. In the crystal, mol-ecules are linked by O-H?N hydrogen bonds, forming zigzag C(7) chains of alternating A and B mol-ecules running parallel to [100]. The structure also features weak C-H?O and C-H?? inter-actions.

| S-EPMC3569237 | 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

1-(2-Hy-droxy-eth-yl)-4-[3-(2-trifluoro-methyl-9H-thioxanthen-9-yl-idene)prop-yl]piperazine-1,4-diium dichloride: the dihydro-chloride salt of flupentixol.

Project description:In the title compound, C(23)H(27)F(3)N(2)OS(+)·2Cl(-), the piperazinediium ring adopts a chair conformation. The dihedral angle between the two outer aromatic rings of the 9H-thioxanthene unit is 40.35?(18)°. The F atoms in the trifluoro-methyl group are disordered over two sets of sites with occupancies of 0.803?(6) and 0.197?(6). In the crystal, mol-ecules are connected by N-H?Cl, O-H?Cl C-H?O and C-H?Cl hydrogen bonds, forming chains propagating along [001]. There are also C-H?? inter-actions present in the crystal structure.

| S-EPMC3213522 | biostudies-literature

1-(4-Amino-phen-yl)-3-[2-(trifluoro-meth-yl)phen-yl]prop-2-en-1-one.

Project description:The title compound, C(16)H(12)F(3)NO, a derivative of biologically active chalcones, comprises two benzene rings and a central -CH=CH-C(=O)- unit. The dihedral angle between the two rings is 10.9?(1)° and the mol-ecule adopts an E configuration about the central olefinic bond. The crystal structure is stabilized by inter-molecular N-H?O and N-H?N hydrogen bonds.

| S-EPMC2979023 | biostudies-literature

11-[3-(Dimethyl-amino)prop-yl]-6,11-dihydro-dibenzo[b,e]thiepin-11-ol.

Project description:There are two independent mol-ecules (A and B) in the asymmetric unit of the title compound, C(19)H(23)NOS. In each mol-ecule, the seven-membered thiepine ring is bent into a slightly twisted V-shape. The dihedral angles between the mean planes of the two benzene rings fused to the thiepine ring are 75.7?(5) in mol-ecule A and 73.8?(4)° in mol-ecule B. In both mol-ecules, an intra-molecular O-H?N hydrogen bond occurs. In the crystal, weak inter-molecular C-H?O and C-H??-ring inter-actions are observed.

| S-EPMC2980032 | biostudies-literature

(4,9-Dimethyl-9H-carbazol-3-yl)meth-anol.

Project description:In the title compound, C15H15NO, the carbazole skeleton includes a methanol group at the 3-position. The indole ring system is almost planar [maximum deviation = 0.045 (2) Å]. In the crystal, O-H⋯O hydrogen bonds link the mol-ecules into zigzag chains along the b-axis direction. There are weak C-H⋯π inter-actions within the chains and linking neighbouring chains forming sheets lying parallel to (001).

| S-EPMC3998416 | biostudies-literature

1-{(E)-[4-Bromo-2-(trifluoro-meth-oxy)phen-yl]imino-meth-yl}naphthalen-2-ol.

Project description:The title compound, C18H11BrF3NO2, crystallizes in the phenol-imine tautomeric form, with a strong intra-molecular O-H⋯N hydrogen bond. The dihedral angle between the naphthalene ring system and the benzene ring is 28.54 (10)°.

| S-EPMC3629589 | biostudies-literature

3-Meth-oxy-2-[2-({[6-(trifluoro-meth-yl)pyridin-2-yl]-oxy}meth-yl)phen-yl]prop-2-enoic acid.

Project description:The title mol-ecule, C(17)H(14)F(3)NO(4), consists of two nearly planar fragments, viz. the 2-benzyl-oxypyridine (r.m.s. deviation 0.016?Å) and (E)-3-meth-oxy-prop2-enoic (r.m.s. deviation 0.004?Å) units, which form a dihedral angle of 84.19?(7)°. In the crystal, pairs of O-H?O hydrogen bonds link mol-ecules into dimers that are further connected by C-H?O and C-H?F inter-actions into (001) layers. In addition, ?-? stacking inter-actions are observed within a layer between the pyridine and benzene rings [centroid-centroid distance = 3.768?(2)?Å]. The F atoms of the trifluoro-methyl group are disordered over two sets of sites in a 0.53?(4):0.47?(4) ratio.

| S-EPMC3515258 | 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