Browse
Submit Data
Databases
API
Help

Dataset Information

13 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1,1,1-Trifluoro-4-(thio-phen-2-yl)-4-[(2-{[4,4,4-trifluoro-3-oxo-1-(thio-phen-2-yl)but-1-en-1-yl]amino}-eth-yl)amino]-but-3-en-2-one.

ABSTRACT: The asymmetric unit of the diamine compound, C(18)H(14)F(3)N(2)O(2)S(2), consists of two mol-ecules; the C=C double bond has a Z configuration in the C(4)H(3)S-C=C-C(=O)-C segment. The -NH-CH(2)-CH(2)-NH chain adopts a twisted U-shape. The amino group is an intra-molecular hydrogen-bond donor to the carbonyl group; the intra-molecular hydrogen bond generates a six-membered ring. In both mol-ecules, the thienyl rings are disordered over two positions; the occupancies of the major components are 0.817?(4) and 0.778?(4) in one mol-ecule and 0.960?(4) and 0.665?(4) in the other. One of the trifluoro-methyl groups is disordered over two positions with the major component having 0.637?(8) occupancy.

SUBMITTER: Asiri AM

PROVIDER: S-EPMC3201547 | biostudies-literature | 2011 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1,1,1-Trifluoro-4-(thio-phen-2-yl)-4-[(2-{[4,4,4-trifluoro-3-oxo-1-(thio-phen-2-yl)but-1-en-1-yl]amino}-eth-yl)amino]-but-3-en-2-one.

Asiri Abdullah M AM Al-Youbi Abdulrahman O AO Faidallah Hassan M HM Ng Seik Weng SW

Acta crystallographica. Section E, Structure reports online 20110917 Pt 10

The asymmetric unit of the diamine compound, C(18)H(14)F(3)N(2)O(2)S(2), consists of two mol-ecules; the C=C double bond has a Z configuration in the C(4)H(3)S-C=C-C(=O)-C segment. The -NH-CH(2)-CH(2)-NH chain adopts a twisted U-shape. The amino group is an intra-molecular hydrogen-bond donor to the carbonyl group; the intra-molecular hydrogen bond generates a six-membered ring. In both mol-ecules, the thienyl rings are disordered over two positions; the occupancies of the major components are 0 ...[more]

PMID: 22064455

Similar Datasets

(3Z)-1,1,1-Trifluoro-4-phenyl-4-[(2-{[(1Z)-4,4,4-trifluoro-3-oxo-1-phenyl-but-1-en-1-yl]amino}-eth-yl)amino]-but-3-en-2-one.

Project description:In the title compound, C(22)H(18)F(6)N(2)O(2), the five atoms comprising each O=C-C=C-N fragment are almost coplanar (the r.m.s. deviation for the fitted atoms being 0.008 and 0.002?Å) and form a dihedral angle of 47.70?(12)°. The phenyl ring attached to each of the O=C-C=C-N fragments is twisted out of the respective plane with dihedral angles of 64.46?(11) and 61.82?(10)°, respectively. An almost orthogonal relationship for the phenyl rings is indicated by the dihedral angle between them of 78.19?(14)°. The conformation about each ethyl-ene bond is Z, which allows for the formation of intra-molecular N-H?O hydrogen bonds which close S(6) loops. The most prominent feature of the crystal packing are N-H?O hydrogen bonds that result in supra-molecular chains along the a axis. The F atoms of one -CF(3) groups are disordered over three sets of sites with site-occupation factors of 0.318?(4), 0.360?(10) and 0.322?(9).

| S-EPMC3394068 | biostudies-literature

Diaqua-tris-[4,4,4-trifluoro-3-oxo-1-(thio-phen-2-yl)but-1-en-1-olato]neodymium(III) acetonitrile monosolvate.

Project description:The title complex, [Nd(C(8)H(4)F(3)O(2)S)(3)(H(2)O)(2)]·CH(3)CN, consists of an Nd(III) ion surrounded by three 4,4,4-trifluoro-3-oxo-1-(thio-phen-2-yl)but-1-en-1-olate ligands, coordinated through the O atoms, and two water mol-ecules. The Nd-O bond lengths range from 2.372?(2) to 2.513?(2)?Å. The metal ion displays a coordination number of eight and a square-anti-prismatic coordination geometry. A single uncoordinated acetonitrile mol-ecule is present in the asymmetric unit. Two of the three thio-phene rings are disordered, resulting from a 180° rotation with respect to the ?-diketonate moiety. The coordinated water mol-ecules act as hydrogen-bond donors towards the acetonitrile N atom and the ?-diketonate O atoms.

| S-EPMC3200760 | biostudies-literature

N-(4-Chloro-phen-yl)-1,1,1-trifluoro-N-(trifluoro-methyl-sulfon-yl)methane-sulfonamide.

Project description:The title mol-ecule, also called 4-chloro-N,N-bis-(trifluoro-methane-sulfon-yl)aniline, C(8)H(4)ClF(6)NO(4)S(2), has non-crystallographic twofold symmetry with the pseudo-axis aligned along the Cl-C?C-N backbone of the mol-ecule: the SO(2)CF(3) residues lie to either side of the benzene ring. In the crystal, the presence of C-H?O contacts lead to the formation of a sequence of 12-membered {?HC(2)NSO}(2) synthons within a supra-molecular chain aligned along [101].

| S-EPMC2983512 | 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

(E)-1-(2-Amino-phen-yl)-3-(thio-phen-2-yl)prop-2-en-1-one.

Project description:The mol-ecule of the title heteroaryl chalcone derivative, C13H11NOS, exists in a trans-configuaration and is almost planar with a dihedral angle of 3.73?(8)° between the phenyl and thio-phene rings. An intra-molecular N-H?O hydrogen bond generates an S(6) ring motif. In the crystal, two adjacent mol-ecules are linked into a dimer in an anti-parallel face-to-face manner by a pair of C-H?O inter-actions. Neighboring dimers are further linked into chains along the c-axis direction by N-H?N hydrogen bonds.

| S-EPMC3772449 | biostudies-literature

(2E)-2-[2-(4-Chloro-phen-yl)hydrazin-1-yl-idene]-4,4,4-trifluoro-3-oxobutanal.

Project description:The title compound, C(10)H(6)ClF(3)N(2)O(2), was synthesized by coupling 4-dimethyl-amino-1,1,1-trifluoro-but-3-en-2-one with 4-chloro-benzene-diazo-nium chloride. It crystallizes with two mol-ecules in the asymmetric unit, which form two similar centrosymmetric dimers via hydrogen bonds. Extensive electron delocalization and intra-molecular N-H?O hydrogen bonds are responsible for a planar conformation of the mol-ecules (maximum deviations = 0.010 and -0.015?Å for the two molecules). In addition to hydrogen bonds, ?-? stacking inter-actions with centroid-centroid distances of 3.604?(2) and 3.583?(2)?Å contribute to the stability of the crystal structure.

| S-EPMC3007078 | 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?? [Cl?? = 3.415?(1)?Å and C-Cl?? = 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

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

4-(5-Chloro-2-methyl-phen-yl)-1-[2-oxo-5-(trifluoro-meth-oxy)indolin-3-yl-idene]thio-semicarbazide.

Project description:The asymmetric unit of the title compound, C(17)H(12)ClF(3)N(4)O(2)S, contains two mol-ecules, which differ in their planarity and hydrogen bonding. In one mol-ecule, the 2-oxoindolin (C(8)/N/O A), thio-semicarbazide (N(3)/C/S B) and 5-chloro-2-methyl-phenyl (C(7)/Cl C) units are planar with r.m.s. deviations of 0.0110, 0.0173 and 0.0259?Å, respectively. The dihedral angles A/B, B/C and A/C are 1.74?(15), 40.70?(13) and 41.00?(11)°, respectively. In the other mol-ecule the deviations are 0.0455, 0.0007 and 0.0143?Å, respectively, and the dihedral angles are 5.01?(14), 4.53?(16) and 3.38?(13)°, respectively. In both mol-ecules, intra-molecular N-H?N and N-H?O hydrogen bonds form S(5) and S(6) ring motifs, respectively and C-H?S interactions occur. In one of the molecules, an intramolecular C-H?F interaction is also present. In the crystal, the mol-ecules are linked by N-H?O, C-H?F, C-H?O and N-H?S hydrogen bonding, forming a polymeric network.

| S-EPMC2979057 | biostudies-literature

Diethyl [2,2,2-trifluoro-1-phenyl-sulfonyl-amino-1-(trifluoro-meth-yl)eth-yl]phospho-nate.

Project description:The title compound, C(13)H(16)F(6)NO(5)PS, is of inter-est with respect to inhibition of serine hydro-lases. Its structure contains a 1.8797 (13) Å P-C bond and two inter-molecular N-H⋯O=P hydrogen bonds, resulting in centrosymmetric dimers. An intra-molecular N-H⋯O=P hydrogen bond is also present.

| S-EPMC2600860 | 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