Browse
Submit Data
Databases
API
Help

Dataset Information

6 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of potassium hydrogen bis-((E)-2-{4-[3-(thio-phen-3-yl)acrylo-yl]phen-oxy}acetate).

ABSTRACT: The synthesis and spectroscopic data of (E)-2-{4-[3-(thio-phen-3-yl)acrylo-yl]phen-oxy}acetic acid are described. Crystallization from an ethanol-water mixture resulted in the title compound, C₃₀H₂₃KO₈S₂ or [K(C₁₅H₁₁O₄S)(C₁₅H₁₂O₄S)] _n , containing one mol-ecule of the acid and one mol-ecule of the potassium salt in the asymmetric unit. Both mol-ecules share the H atom between their carboxyl groups and a potassium ion. The C=C bonds display an E configuration. The thio-phene and phenyl rings in the two mol-ecules are inclined by 43.3 (2) and 22.7 (2)°. The potassium ion is octa-hedrally coordinated by six O atoms. This distorted octa-hedron shares on opposite sides two oxygen atoms with inversion-related octa-hedra, resulting in chains of octa-hedra running in the [010] direction, which form ladder-like chains by C-H⋯π inter-actions. A Hirshfeld surface analysis indicates that the highest contributions to the surface contacts arise from inter-actions in which H atoms are involved, with the most important contribution being from H⋯H (31.6 and 31.9% for the two mol-ecules) inter-actions.

SUBMITTER: Vu Quoc T

PROVIDER: S-EPMC8183452 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Hydrogen bis-[2-(4-ammonio-phen-oxy)acetate] triiodide.

Project description:In the title compound, C(16)H(19)N(2)O(6) (+)·I(3) (-), the carboxyl-ate groups of a pair of (4-amino-phen-oxy) acetate ligands are bridged by an H atom in a rather classical configuration. The H atom is located on an inversion center and the pair of carboxyl-ate groups are centrosymmetrically related with an O⋯O distance of 2.494 (5) Å. The I(3) (-) anion is also located on an inversion center. In the crystal, N-H⋯O and N-H⋯I hydrogen-bond inter-actions build up a three-dimensionnal network.

| S-EPMC3006981 | biostudies-literature

1,3-Bis(2-meth-oxy-phen-yl)thio-urea.

Project description:In the title compound, C(15)H(16)N(2)O(2)S, the N-C(=S) bond lengths are indicative of the presence of amide-type resonance. The dihedral angles between the thio-urea unit and the attached aromatic rings are 59.80?(5) and 73.41?(4)° while the dihedral angle between the rings is 56.83?(4)°. In the crystal, inversion dimers linked by pairs of N-H?S hydrogen bonds occur. An N-H?? inter-action is observed for the second amino group. The shortest centroid-centroid distance between two aromatic systems is 4.0958?(8)?Å.

| S-EPMC3247619 | biostudies-literature

Crystal structure of 2-(4-chloro-phen-yl)-3-(4-meth-oxy-phen-yl)-3-(methyl-sulfanyl)-acrylo-nitrile.

Project description:In the title compound, C17H14ClNOS, the aromatic rings are inclined to one another by 64.22?(9)°. The acrylo-nitrile group (C=C-C N) is planar to within 0.003?(2)?Å, with the S atom and the methyl C atom displaced from this plane by 0.2317?(6) and -0.637?(2)?Å, respectively. In the crystal, mol-ecules are linked via pairs of C-H?? inter-actions, forming inversion dimers. There are no other significant inter-molecular inter-actions present.

| S-EPMC4257267 | biostudies-literature

1,5-Bis(thio-phen-2-yl)-3-(2,4,5-trimeth-oxy-phen-yl)pentane-1,5-dione.

Project description:In the title 1,5-diketone compound, C(22)H(22)O(5)S(2), the benzene ring makes dihedral angles of 41.51?(6) and 25.83?(6)° with the two thio-phene rings, while the dihedral angle between the thio-phene rings is 26.67?(7)°. An intra-molecular C-H?O inter-action generates an S(9) ring motif. In the crystal, mol-ecules are linked into a three-dimensional network by weak C-H?O and C-H?? inter-actions, and a ?-? inter-action with a centroid-centroid distance of 3.6527?(8)?Å.

| S-EPMC3239053 | biostudies-literature

1,5-Bis[1-(4-meth-oxy-phen-yl)ethyl-idene]thio-carbonohydrazide.

Project description:In the title mol-ecule, C(19)H(22)N(4)O(2)S, the two benzene rings form a dihedral angle of 9.16?(13)°. In the crystal, pairs of weak inter-molecular C-H?S hydrogen bonds link the mol-ecules into centrosymmetric dimers, which are further linked through weak C-H?O inter-actions into sheets parallel to (012).

| S-EPMC3213572 | biostudies-literature

(E)-3-(4-Bromo-5-methyl-thio-phen-2-yl)acrylo-nitrile.

Project description:In the title structure, C8H6BrNS, the molecules are planar with the exception of the methyl H atoms. In the crystal, molecules are linked by intermolecular C-H?N interactions to form ribbons parallel to the b axis. Groups of ribbons are arranged in a herringbone pattern to form a layered structure parallel to the ab plane.

| S-EPMC3884493 | biostudies-literature

Crystal structures of potassium tri-fluorido-(4-meth-oxy-phen-yl)borate and potassium tri-fluorido(4-fluoro-phen-yl)borate.

Project description:The title compounds, K(+)·C7H7BF3O(-), (I), and K(+)·C6H4BF4 (-), (II), are mol-ecular salts containing para-substituted phenyl-tri-fluorido-borate anions. In each compound, the B atom adopts a distorted tetra-hedral BCF3 geometry. Despite their different compositions and space groups, the irregular KF8 coordination polyhedra of the potassium cations in the structures are almost identical. These polyhedra share faces and edges, generating infinite (010) layers in (I) and infinite (001) layers in (II). In (I), adjacent layers are stacked in an AAA… fashion, whereas in (II), they are stacked in an ABAB… sequence.

| S-EPMC4158529 | biostudies-literature

Crystal structures of bis-[2-(di-phenyl-phosphino-thio-yl)phen-yl] ether and bis-{2-[diphen-yl(selanyl-idene)phosphan-yl]phen-yl} ether.

Project description:The title compounds, C36H28OP2S2, (1), and C36H28OP2Se2, (2), exhibit remarkably similar structures although they are not isomorphous. The whole mol-ecule of compound (2) is generated by twofold symmetry, with the ether O atom located on the twofold axis. Both compounds have intra-molecular ?-? inter-actions between terminal phenyl rings with centroid-centroid distances of 3.6214?(16) and 3.8027?(14)?Å in (1) and (2), respectively. In the crystal of (1), short C-H?S hydrogen bonds link the mol-ecules, forming chains along [001], while in (2) there are no analogous C-H?Se inter-actions present.

| S-EPMC4257402 | biostudies-literature

(3,4-Dimeth-oxy-phen-yl)[2-(thio-phen-2-ylcarbon-yl)phen-yl]methanone.

Project description:In the title compound, C(20)H(16)O(4)S, the thiophene ring makes dihedral angles of 72.9?(2) and 60.5?(2)°, respectively, with the dimethoxy benzene and phenyl rings. In the crystal, C-H?O hydrogen bonds link the mol-ecules into a C(9) chain along the b axis. The S and C atoms of the thio-phene ring are disordered over two sets of sites [site occupancies = 0.675?(3) and 0.325?(3)]. A short inter-molecular S?O contact [3.084?(2)?Å] is observed in the crystal structure, which also features C-H?? inter-actions.

| S-EPMC3470204 | biostudies-literature

Crystal structure of N-[(4-eth-oxy-phen-yl)carbamo-thio-yl]cyclo-hexa-ne-carboxamide.

Project description:The asymmetric unit of the title compound, C16H22N2O2S, contains two crystallographically independent mol-ecules (A and B). In mol-ecule A, the cyclo-hexane ring is disordered over two orientations [occupancy ratio 0.841?(10):0.159?(10)]. In each mol-ecule, the central carbonyl thio-urea unit is nearly planar (r.m.s. deviations for all non-H atoms of 0.034?Å in mol-ecule A and 0.094?Å in mol-ecule B). In both mol-ecules, the cyclo-hexane ring adopts a chair conformation. The mean plane of the cyclo-hexane ring makes dihedral angles of 35.8?(4) (mol-ecule A) and 20.7?(3)° (mol-ecule B) with that of the benzene ring. Each mol-ecule features an intra-molecular N-H?O hydrogen bond, which closes an S(6) ring motif. In the crystal, mol-ecules are linked via pairs of weak N-H?S inter-actions, forming inversion dimers with an R 2 (2)(8) ring motif for both mol-ecules. The crystal structure also features weak C-H?? ring inter-actions.

| S-EPMC4645074 | 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