Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Chloro-methyl-2,3-dihydro-thieno[3,4-b][1,4]dioxine.

ABSTRACT: In the mol-ecule of the title compound, C(7)H(7)ClO(2)S, the six-membered ring adopts a twisted conformation. In the crystal structure, weak inter-molecular C-H⋯O hydrogen bonds link the mol-ecules. There is also a weak C-H⋯π inter-action.

SUBMITTER: Xu J

PROVIDER: S-EPMC2968817 | biostudies-literature | 2009 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-Chloro-methyl-2,3-dihydro-thieno[3,4-b][1,4]dioxine.

Xu Jian J Xu Hao H Quan Ji-Cai JC Sha Fei F Yao Cheng C

Acta crystallographica. Section E, Structure reports online 20090306 Pt 4

In the mol-ecule of the title compound, C(7)H(7)ClO(2)S, the six-membered ring adopts a twisted conformation. In the crystal structure, weak inter-molecular C-H⋯O hydrogen bonds link the mol-ecules. There is also a weak C-H⋯π inter-action. ...[more]

PMID: 21582412

Similar Datasets

5,7-Di-2-pyridyl-2,3-dihydro-thieno[3,4-b][1,4]dioxine.

Project description:The title compound, C(16)H(12)N(2)O(2)S, was prepared by a Neigishi cross-coupling reaction to investigate the coordination chemistry of thio-phene-containing ligands. In the mol-ecule, the pyridine rings are twisted from the thio-phene ring by 20.6 (1) and 4.1 (2)°. The six-membered dihydro-dioxine ring is in a half-chair conformation.

| S-EPMC2960398 | 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

5,7-Bis(1-benzothio-phen-2-yl)-2,3-dihydro-thieno[3,4-b][1,4]dioxine.

Project description:In the title compound, C(22)H(14)O(2)S(3), the dioxane ring is disordered over two sites [site occupancies = 0.623?(3) and 0.377?(3)]; both components adopt half-chair conformations. The two benzothio-phene ring systems are asymmetrically twisted away from the attached thio-phene ring [dihedral angles = 20.57?(3) and 6.70?(3)°] and are oriented at an angle of 26.83?(3)°. No significant hydrogen bonding or ?-? inter-actions are observed in the crystal structure.

| S-EPMC2961437 | biostudies-literature

(Z)-5-(3,4,5-Tri-meth-oxy-styr-yl)-2,3-di-hydro-thieno[3,4-b][1,4]dioxine.

Project description:In the title compound, C17H18O5S, an analogue of the potent anti-cancer agent combretastatin A-4, the alkene C=C bond has a cis conformation and the C-C=C-C torsion angle is 9.0 (3)°. The dihedral angle between the benzene and thio-phene rings is 54.07 (4)°. The dioxene ring adopts a half-chair conformation, with the C atoms of the methyl-ene groups displaced by -0.325 (2) and 0.341 (3) Å from the plane of the other atoms. The C atoms of the two meta-meth-oxy groups are close to being coplanar with their attached benzene ring [displacements = -0.025 (2) and -0.196 (2) Å], whereas the C atom of the para-meth-oxy group is significantly displaced [by -1.107 (2) Å]. In the crystal, C-H⋯O hydrogen bonds link the mol-ecules into [0-11] chains, which feature two different types of R 2 (2)(6) loops.

| S-EPMC3998537 | biostudies-literature

2-Phenyl-2,3-dihydro-phenanthro[9,10-b][1,4]dioxine.

Project description:In the title compound, C(22)H(16)O(2), the phenanthrene ring system is essentially planar [maximum deviation = 0.058 (1) Å] and is inclined at an angle of 58.39 (6)° to the phenyl ring. The 1,4-dioxane ring is in a chair conformation. In the crystal, mol-ecules are stacked along the b axis, but no significant hydrogen bonds are observed.

| S-EPMC3051958 | 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

(E)-5-(2-Chloro-phen-yl)-7-ethyl-2-oxo-2,3-dihydro-1H-thieno[2,3-e][1,4]diazepin-4-ium 2,4,6-trinitro-phenolate.

Project description:In the title molecular salt, C(15)H(14)ClN(2)OS(+)·C(6)H(2)N(3)O(7) (-), protonation occurred on the double-bonded N atom. One of the nitro groups shows slight disorder over two orientations, with an occupancy ratio of 0.91:0.09. In the crystal, classical N-H?O hydrogen bonds, as well as C-H?O contacts connect the components into a three-dimensional network. The seven-membered ring adopts a boat-like conformation. The least-squares plane defined by its non-H atoms encloses an angle of 38.99?(6)° with the benzene ring bonded to it.

| S-EPMC3275259 | biostudies-literature

4-(2,3-Di-hydro-thieno[3,4-b][1,4]dioxin-5-yl)aniline.

Project description:In the title mol-ecule, C12H11NO2S, the dioxane-type ring adopts a half-chair conformation. The thio-phene ring forms a dihedral angle of 12.53?(6)° with the benzene ring. In the crystal, N-H?O, hydrogen bonds link mol-ecules, forming chains along the c-axis direction. A weak intra-molecular C-H?O hydrogen bond is observed.

| S-EPMC4120538 | biostudies-literature

Ethyl 5-methyl-4-oxo-3-phenyl-2-propyl-amino-3,4-dihydro-thieno[2,3-d]pyrimidine-6-carboxyl-ate.

Project description:The title compound, C(19)H(21)N(3)O(3)S, was synthesized via the aza-Wittig reaction of functionalized imino-phospho-rane with phenyl isocyanate under mild conditions. In the mol-ecule, the fused thienopyrimidine ring system is essentially planar, with a maximum deviation of 0.072 (2) Å, and makes a dihedral angle of 60.11 (9)° with the phenyl ring. An intra-molecular C-H⋯O hydrogen bond is present. The crystal packing is stabilized by inter-molecular N-H⋯O and C-H⋯O hydrogen bonds.

| S-EPMC2969942 | 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

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