Browse
Submit Data
Databases
API
Help

Dataset Information

15 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-(4-Meth-oxy-phen-yl)naphtho-[2,3-b]thio-phene.

ABSTRACT: In the title compound, C(19)H(14)OS, the naphtho-thio-phene moiety is almost planar except for the S atom of the five-membered ring, which is situated 0.047 (6) Å out of the C(4) plane (with an r.m.s. deviation of fitted atoms = 0.0009 Å). The dihedral angle between the naphtho-thio-phene plane and the attached meth-oxy-phenyl ring is 67.6 (2)°. In the crystal, a C-H⋯π inter-action is observed between a meth-oxy-phenyl C-H group and the outer benzene ring of the naphtho-thio-phene moiety. The five-membered ring of the naphtho-thio-phene moiety is disordered, with the S and opposite non-fused C atom approximately exchanging positions, with a site-occupancy factors of 0.808 (3) and 0.187 (3).

SUBMITTER: Vasudhevan S

PROVIDER: S-EPMC3297925 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

6-(4-Meth-oxy-phen-yl)naphtho[2,3-b][1]benzothio-phene.

Project description:The asymmetric unit of the title compound, C23H16OS, contains two independent mol-ecules with opposite orientations of the meth-oxy groups bonded to the benzene rings. The napthobenzothiophene group in the two molecules is separated by an average distance of 3.912 Å. In both mol-ecules, the napthobenzothio-phene unit is almost planar, with r.m.s deviations of 0.0522 and 0.0143 Å. The meth-oxy-phenyl ring makes dihedral angles of 67.0 (6)° and 70.4 (6)° with respect to the napthobenzothio-phene ring system in the two mol-ecules. The crystal packing features C-H⋯S, π-π [centroid-centroid distances = 3.666 (10) and 3.658 (10) Å] and C-H⋯π inter-actions, forming a sheet running along the b-axis direction.

| S-EPMC3588996 | biostudies-literature

N-(4-{4-[2-(Trifluoro-meth-oxy)phen-yl]piperazin-1-yl}but-yl)thio-phene-2-carboxamide dihydrate.

Project description:In the title compound, C(20)H(24)F(3)N(3)O(2)S·2H(2)O, a dopamine D3 ligand, the piperazine ring adopts a chair conformation while the piperazine and benzene rings form a dihedral angle of 47.71?(6)°. In the crystal, mol-ecules are linked by inter-molecular N-H?O and O-H?O hydrogen bonds. In the mol-ecular structure, the F atoms of the trifluoro-methyl group are disordered over two sites with occupancies of 0.69?(11) and 0.31?(11).

| S-EPMC3050331 | biostudies-literature

6-Phenyl-benzo[d]naphtho-[2,3-b]thio-phene.

Project description:In the title compound, C22H14S, the r.m.s. deviation from the mean plane of the four-fused-ring naphtho-thio-phene unit is 0.056?Å. The dihedral angle between the naphtho-thio-phene plane and the pendant phenyl ring is 67.24?(6)°. In the crystal, weak C-H?? and ?-? stacking [minimum centroid-centroid separation = 3.7466?(10)?Å] inter-actions are observed, which together lead to (010) sheets.

| S-EPMC3588245 | biostudies-literature

3,4-Dinitro-2,5-bis-[4-(trifluoro-meth-yl)phen-yl]thio-phene.

Project description:The title compound, C(18)H(8)F(6)N(2)O(4)S, is a precursor for the production of low-band-gap conjugated polymers. In the crystal structure, the dihedral angles between the thio-phene and benzene rings are 35.90?(8) and 61.94?(8)°, and that between the two benzene rings is 40.18?(8)°. The two nitro groups are twisted with respect to the thio-phene ring, the dihedral angles being 53.66?(10) and 31.63?(10)°. Weak inter-molecular C-H?O hydrogen bonding helps to stabilize the crystal structure.

| S-EPMC2969454 | biostudies-literature

3-[(2-Formyl-thio-phen-3-yl)(hy-droxy)meth-yl]thio-phene-2-carbaldehyde.

Project description:In the title compound, C(11)H(8)O(3)S(2), the dihedral angle between the mean planes of the two thio-phene rings is 65.10?(10)°. Intra-molecular C-H?O inter-actions form S(6) and S(7) ring motifs. In the crystal, chains along the a axis are formed by C-H?O inter-actions. Adjacent chains are connected into a three-dimensional network by C-H?O and O-H?O inter-actions.

| S-EPMC3254520 | biostudies-literature

[2-(2-Meth-oxy-1-naphtho-yl)phen-yl](1-naphth-yl)methanone.

Project description:The title compound, C(29)H(20)O(3), adopts an 'S' conformation with a dihedral angle of 68.5?(2)° beween the two acetone planes. The central phenyl ring forms dihedral angles of 83.8?(4) and 84.5?(4)° with the naphthalene and meth-oxy-substituted naphthalene mean planes, respectively. Both carbonyl-group O atoms deviate significantly from the naphthalene moiety and the meth-oxy-substituted naphthalene moiety [0.574?(1) and -1.053?(1)?Å, respectively]. The crystal packing is stabilized by C-H?O inter-molecular inter-actions, generating C(7) chain and R(2) (2)(10) graph-set motifs.

| S-EPMC3247430 | biostudies-literature

2,5-Bis{[(-)-(S)-1-(4-bromo-phen-yl)eth-yl]imino-meth-yl}thio-phene.

Project description:The title compound, C22H20Br2N2S, was synthesized under solvent-free conditions. The mol-ecule shows crystallographic C 2 symmetry, with the S atom of the central thio-phene ring lying on a twofold rotation axis. Furthermore, as a consequence of the (S,S) stereochemistry, the mol-ecule has a twisted conformation. The dihedral angle between the thio-phene and benzene rings is 72.7?(2)° and that between the two benzene rings is 55.9?(2)°. In the crystal, mol-ecules are arranged in a chevron-like pattern, without any significant inter-molecular inter-actions.

| S-EPMC3998402 | 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 3-(4-meth-oxy-phen-yl)-2,3-di-hydro-1H-naphtho-[2,1-b]pyran-1-one.

Project description:In the title compound, C20H16O3, the hydro-pyran ring adopts a distorted half-chair conformation with the methine C atom and the ring O atom displaced by -0.554?(2) and 0.158?(1)?Å, respectively, from the plane of the other four atoms (r.m.s. deviation = 0.020?Å). Its mean plane (all atoms) is inclined to the naphthalene ring system at a dihedral angle of 11.67?(1)°. The dihedral angle between the napthalene ring system and the phenyl ring is 71.84?(1)°. In the crystal, no diectional inter-actions beyond van der Waals contacts could be identified.

| S-EPMC4420115 | biostudies-literature

5-{[(E)-2-(4-Iodo-phen-yl)hydrazinyl-idene]meth-yl}thio-phene-2-carbaldehyde.

Project description:The title compound, C(12)H(9)IN(2)OS, has an overall U-shape, with a dihedral angle of 21.4 (3)° between the thio-phene and benzene rings. In the crystal, supra-molecular chains mediated by N-H⋯O hydrogen bonds are formed along the b-axis direction.

| S-EPMC2979975 | 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