Browse
Submit Data
Databases
API
Help

Dataset Information

20 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-[(1,3-Thia-zol-2-yl)sulfamo-yl]phenyl 2,2,2-trifluoro-acetate.

ABSTRACT: In the title compound, C(11)H(7)F(3)N(2)O(4)S(2), the 1,3-thia-zol-2-amine residue is almost perpendicular to the central benzene ring [dihedral angle = 84.3 (2)°]. There is a small twist between the benzene ring and the ester group [C-O-C-C torsion angle = 9.8 (6)°]. Thus, the mol-ecule has an L-shape. Inversion-related dimers are connected in the crystal packing by pairs of N-H⋯N hydrogen bonds formed between the amine H and thia-zole N atom via eight-membered {⋯HNCN}(2) synthons.

SUBMITTER: Asiri AM

PROVIDER: S-EPMC3344099 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Phenyl N-(1,3-thia-zol-2-yl)carbamate.

Project description:In the title compound, C(10)H(8)N(2)O(2)S, the planes of the aromatic rings are oriented at a dihedral angle of 66.69?(3)°. In the crystal structure, inter-molecular N-H?N and C-H?O inter-actions link the mol-ecules into a two-dimensional network, forming R(2) (2)(8) ring motifs. ?-? contacts between the thia-zole rings [centroid-centroid distance = 3.535?(1)?Å] may further stabilize the structure. A weak C-H?? inter-action is also found.

| S-EPMC2969196 | biostudies-literature

Crystal structure of (S)-1-(1,3-benzo-thia-zol-2-yl)-2,2,2-tri-fluoro-ethanol.

Project description:In the title compound, C9H6F3NOS, the 1,3-benzo-thia-zole ring system is essentially planar, with an r.m.s. deviation of 0.006 Å. In the crystal, mol-ecules are linked via O-H⋯N hydrogen bonds, forming zigzag chains along [010].

| S-EPMC4186080 | biostudies-literature

(E)-Methyl 1,3-thia-zol-2-yl ketone 2,4-dinitro-phenyl-hydrazone.

Project description:Crystals of the title compound, C(11)H(9)N(5)O(4)S, were obtained from a condensation reaction of 2,4-dinitro-phenyl-hydrazine and methyl 1,3-thia-zol-2-yl ketone. Excluding two methyl H atoms, the mol-ecule displays a planar structure, the dihedral angle between the terminal thia-zole and benzene rings being 1.82 (8)°. The imino group links with adjacent nitro and thia-zole groups by intra-molecular bifurcated hydrogen bonding. The centroid-centroid separation of 3.7273 (11) Å between nearly parallel benzene and thia-zole rings of adjacent mol-ecules indicates the existence of π-π stacking in the crystal structure. Weak inter-molecular C-H⋯O hydrogen bonding is also observed.

| S-EPMC2961542 | biostudies-literature

{4-Phenyl-1-[1-(1,3-thia-zol-2-yl)ethyl-idene]-thio-semicarbazidato}{4-phenyl-1-[1-(1,3-thia-zol-2-yl)ethylidene]-thio-semi-carbazide}nickel(II) chloride mono-hydrate.

Project description:In the title compound, [Ni(C(12)H(11)N(4)S(2))(C(12)H(12)N(4)S(2))]Cl·H(2)O, the Ni(II) ion is chelated by two 2-acetyl-thia-zole-3-phenyl-thio-semicarbazone ligands, forming a distorted octa-hedral complex. The metal ion is coordinated via the thia-zole nitro-gen, imine nitro-gen and thione sulfur atoms from each thio-semicarbazone ligand, and two coordinating units lie almost perpendicular to each other give dihedral angle = 81.89 (1)°]. One thio-semicarbazone unit is found to bind a chloride anion through two hydrogen bonds, while the other is linked with the disordered crystal water molecule. Two mol-ecules are connected to each other through an inter-molecular N-H⋯S inter-action, forming a centrosymmetric dimer. Dimers are linked into sheets by π-π stacking of two phenyl rings [shortest C⋯C distance = 4.041 (3) Å].

| S-EPMC2872247 | biostudies-literature

1-(5-Bromo-4-phenyl-1,3-thia-zol-2-yl)pyrrolidin-2-one.

Project description:The asymmetric unit of the title compound, C(13)H(11)BrN(2)OS, consists of two crystallographically independent mol-ecules (A and B). In each mol-ecule, the pyrrolidine ring adopts an envelope conformation with a methyl-ene C atom as the flap atom. In mol-ecule A, the central thia-zole ring makes a dihedral angle of 36.69?(11)° with the adjacent phenyl ring, whereas the corresponding angle is 36.85?(12)° in mol-ecule B. The pyrrolidine ring is slightly twisted from the thia-zole ring, with C-N-C-N torsion angles of 4.8?(3) and 3.0?(4)° in mol-ecules A and B, respectively. In the crystal, C-H?? and ?-? [centroid-to-centroid distance = 3.7539?(14)?Å] inter-actions are observed. The crystal studied was a pseudo-merohedral twin with twin law (-100 0-10 101) and a refined component ratio of 0.7188?(5):0.2812?(5).

| S-EPMC3379326 | biostudies-literature

1-{[(E)-(4-{[(2Z)-2,3-Di-hydro-1,3-thia-zol-2-yl-idene]sulfamo-yl}phen-yl)iminium-yl]meth-yl}naphthalen-2-olate.

Project description:In the title zwitterionic compound, C20H15N3O3S2, the 2-hy-droxy-naphthalene-1-carbaldehyde group A, the anilinic unit B and the 1,3-thia-zol-2(3H)-imine group C are each approximately planar with r.m.s. deviation of 0.0721, 0.0412 and 0.0125 Å, respectively. The dihedral angles between A/B, A/C and B/C are 24.70 (10), 79.97 (7) and 83.14 (6)°, respectively. There is an intra-molecular S(6) motif involving the imine N-H and the naphtho-late O atom. In the crystal, inversion-related mol-ecules form dimers as a result of N-H⋯N and N-H⋯O hydrogen bonds with R 2 (2)(8) and R 1 (2)(4) motifs, respectively. Weak π-π inter-actions between the benzene and naphthyl rings of inversion-related mol-ecules have ring centroid-centroid distances of 3.638 (2) and 4.041 (2) Å. A C-H⋯π inter-action occurs between the thia-zol ring and the benzene ring of an adjacent mol-ecule.

| S-EPMC4459363 | biostudies-literature

N-(1,3-Thia-zol-2-yl)benzamide.

Project description:The title compound, C(10)H(8)N(2)OS, features a nonplanar mol-ecule [dihedral angle between the two aromatic rings = 43.6 (1)°]. Two mol-ecules are linked by N-H⋯N hydrogen bonds about a centre of inversion, giving rise to a hydrogen-bonded dimer.

| S-EPMC2969069 | biostudies-literature

Iodido{4-phenyl-1-[1-(1,3-thia-zol-2-yl-κN)ethyl-idene]thio-semicarbazidato-κN',S}{4-phenyl-1-[1-(1,3-thia-zol-2-yl)ethyl-idene]thio-semicarbazide-κS}mercury(II).

Project description:In the title compound, [Hg(C(12)H(11)N(4)S(2))I(C(12)H(12)N(4)S(2))], the Hg atom is in a distorted square-pyramidal coordination, defined by the iodide ligand, by the S atom of the neutral ligand in the apical position, and by the N atom of the thia-zole ring, the thio-ureido N and the S atom of the deprotonated ligand. The deprotonated ligand intra-molecularly hydrogen bonds to the thia-zole ring N atom, while the deprotonated ligand forms an inter-molecular hydrogen bond to the thiol-ate S atom. The deprotonation of the tridentate ligand and its coordination to Hg via the S atom strikingly affects the C-S bond lengths. In the free ligand, the C-S bond distance is 1.685 (7) Å, whereas it is 1.749 (7) Å in the deprotonated ligand. Similarly, the Hg-S bond distance is slightly longer to the neutral ligand [2.6682 (18) Å] than to the deprotonated ligand [2.5202 (19) Å]. The Hg-I distance is 2.7505 (8) Å.

| S-EPMC3120629 | 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

3-(2H-Tetra-zol-5-yl)pyridinium trifluoro-acetate.

Project description:In the cation of the title compound, C(6)H(6)N(5) (+)·CF(3)COO(-), the pyridine and tetra-zole rings are nearly coplanar, making a dihedral angle of 2.49?(19)°. In the crystal, the cations and anions are connected by inter-molecular N-H?O and N-H?(F,O) hydrogen bonds, forming centrosymmetric [2 + 2] aggregates, which stack along the a axis.

| S-EPMC2970170 | 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