Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Diethyl 3,4-bis(acetoxy-meth-yl)thieno[2,3-b]thio-phene-2,5-dicarboxyl-ate.

ABSTRACT: In the title compound, C(18)H(20)O(8)S(2), the dihedral angle between the two thio-phene rings is 2.33?(7)°. The methyl C atoms of the ester groups are disordered over two positions; the site-occupancy factors of the terminal methyl C atoms are 0.632?(18):0.368?(18) and 0.623?(17):0.377?(17). The mol-ecular structure is stabilized by weak intra-molecular C-H?O inter-actions and the crystal structure is stabilized through weak inter-molecular C-H?O inter-actions.

SUBMITTER: Gunasekaran B

PROVIDER: S-EPMC2970297 | biostudies-literature | 2009 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Diethyl 3,4-bis(acetoxy-meth-yl)thieno[2,3-b]thio-phene-2,5-dicarboxyl-ate.

Gunasekaran B B Sureshbabu R R Mohanakrishnan A K AK Chakkaravarthi G G Manivannan V V

Acta crystallographica. Section E, Structure reports online 20090912 Pt 10

In the title compound, C(18)H(20)O(8)S(2), the dihedral angle between the two thio-phene rings is 2.33 (7)°. The methyl C atoms of the ester groups are disordered over two positions; the site-occupancy factors of the terminal methyl C atoms are 0.632 (18):0.368 (18) and 0.623 (17):0.377 (17). The mol-ecular structure is stabilized by weak intra-molecular C-H⋯O inter-actions and the crystal structure is stabilized through weak inter-molecular C-H⋯O inter-actions. ...[more]

PMID: 21577910

Similar Datasets

Diethyl 3,4-dimethyl-thieno[2,3-b]thio-phene-2,5-dicarboxyl-ate.

Project description:In the title compound, C14H16O4S2, the thieno[2,3-b]thio-phene ring systems are planar [maximum deviation = 0.008 (2) Å]. The mol-ecular conformation is stabilized by intra-molecular C-H⋯O hydrogen bonds, while the crystal packing is stabilized by C-H⋯O, C-H⋯π and π-π stacking [centroid-centroid distance = 3.6605 (14) Å] inter-actions, which lead to supra-molecular layers in the ab plane.

| S-EPMC3588935 | biostudies-literature

Diethyl 2,5-bis-[(2,3-dihydro-thieno[3,4-b][1,4]dioxin-5-yl)methyl-idene-amino]-thio-phene-3,4-dicarboxyl-ate acetone monosolvate.

Project description:The unique 3,4-ethyl-ene-dioxy-thio-phene (EDOT) unit of the title compound, C(24)H(22)N(2)O(8)S(3)·C(3)H(6)O, is twisted by 1.9 (3)° relative to the central thio-phene ring. The three heterocyclic units are anti-periplanar. In the crystal, inversion dimers linked by pairs of C-H⋯O hydrogen bonds connect the heterocycles. π-π interactions occur between the central thiophene and the imine bond of the molecule [distance between the ring centroid of the ring and the azomethine bond = 3.413 (3) Å.

| S-EPMC3238813 | biostudies-literature

Diethyl 3-amino-4-[(triphenyl-phosphor-anyl-idene)amino]thieno[2,3-b]thio-phene-2,5-dicarboxyl-ate.

Project description:The asymmetric unit of the title compound, C(30)H(27)N(2)O(4)PS(2), consists of two crystallographically independent mol-ecules. The thieno[2,3-b]thio-phene ring systems are planar. One of the terminal ethyl groups is disordered over two positions; the site occupancy factors are ca 0.7 and 0.3. The crystal structure is stabilized by N-H⋯N, N-H⋯O and C-H⋯O hydrogen bonds.

| S-EPMC2961838 | biostudies-literature

Diethyl 2,5-bis-[(E)-2-furylmethyl-ene-amino]thio-phene-3,4-dicarboxyl-ate.

Project description:The title compound, C(20)H(18)N(2)O(6)S, crystallizes as two independent mol-ecules that are disposed about a pseudo-inversion center (1/2, 1/4, 1/8). The mean planes of the two terminal furyl rings are twisted with respect to the central thio-phene ring by 7.33 (4) and 21.74 (5)° in one mol-ecule, and by 6.91 (4) and 39.80 (6)° in the other.

| S-EPMC2960980 | biostudies-literature

Diethyl 3,4-bis-(2,5-dimethoxy-benz-yl)thieno[2,3-b]thio-phene-2,5-di-car-boxylate.

Project description:In the title compound, C(30)H(32)O(8)S(2), the dihedral angle between the two benzene rings is 18.8?(1)°. The mol-ecular structure is stabilized by weak intra-molecular C-H?O hydrogen bonds. In the crystal structure, the mol-ecules are linked via weak inter-molecular C-H?O hydrogen bonds and ?-? inter-actions between two benzene rings [centroid-centroid distance = 3.672?(1)?Å].

| S-EPMC2971147 | biostudies-literature

3,4-Di-methyl-thieno[2,3-b]thio-phene-2,5-dicarbo-nitrile.

Project description:The asymmetric unit of the title compound, C10H6N2S2, contains two crystallographically independent but conformationally similar mol-ecules. The fused thio-phene ring cores are almost planar [maximum deviation = 0.027?(3)?Å] with the thio-phene rings forming dihedral angles of 0.5?(4)° in one mol-ecule and 1.91?(4)° in the other. The crystal packing is stabilized only by van der Waals inter-actions.

| S-EPMC3793767 | biostudies-literature

Diethyl 2,3-dihydro-thieno[3,4-b]-1,4-dioxine-5,7-dicarboxyl-ate.

Project description:The title compound, C(12)H(14)O(6)S, is a dicarboxylic acid diethyl ester of 3,4-ethyl-enedioxy-thio-phene, which is a component of electrically conductive poly(3,4-ethyl-enedioxy-thio-phene) (PEDOT). The ethyl-ene group is disordered over two sites with occupancy factors 0.64 and 0.36. Both the carbonyl groups are coplanar with the thio-phene ring. The mol-ecules form centrosymmetric dimers with an R(2) (2)(12) coupling by inter-molecular C-H⋯O hydrogen bonds [3.333 (5) Å] at the ethoxy-carbonyl groups. The dimer units are arranged to form a ribbon-like mol-ecular sheet.

| S-EPMC2960460 | biostudies-literature

Diethyl 2,5-diphenyl-furan-3,4-dicarboxyl-ate.

Project description:In the title compound, C(22)H(20)O(5), the substituted benzene rings are twisted away from the furan ring, making dihedral angles of 54.91?(14) and 20.96?(15)° with the furan ring. The dihedral angle between the two benzene rings is 46.89?(13)°. One ethyl group of one eth-oxy-carbonyl unit is disordered over two sets of sites with occupancies of 0.56?(12) and 0.44?(12). In the crystal, weak intra-molecular C-H?O hydrogen bonds link the mol-ecules into chains along the c axis.

| S-EPMC3011628 | biostudies-literature

Bis(triphenyl-stann-yl) thio-phene-2,5-dicarboxyl-ate.

Project description:Mol-ecules of the title compound, [Sn(2)(C(6)H(5))(6)(C(6)H(2)O(4)S)], lie on inversion centres with the central thio-phene ring disordered equally over two orientations. The carboxyl-ate groups are approximately coplanar with the thio-phene ring [dihedral angle = 4.0?(1)°] and the Sn-O bond distance of 2.058?(4)?Å is comparable to that in related organotin carboxyl-ates.

| S-EPMC2969381 | biostudies-literature

Diethyl 2,5-bis-[(1E)-(1H-pyrrol-2-yl-methyl-idene)amino]-thio-phene-3,4-dicarboxyl-ate.

Project description:In the crystal structure of the title compound, C(20)H(20)N(4)O(4)S, the azomethine group adopt E conformations. The pyrrole units are twisted by 10.31?(4) and 18.90?(5)° with respect to the central thio-phene ring. The three-dimensional network is close packed and involves N-H?O, N-H?N, C-H?N and C-H?O hydrogen bonding.

| S-EPMC3200839 | biostudies-other

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