Browse
Submit Data
Databases
API
Help

Dataset Information

26 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5-(3,4,5-Trimeth-oxy-phen-yl)-1,3,4-oxadiazole-2(3H)-thione.

ABSTRACT: The two rings in the title compound, C(11)H(12)N(2)O(4)S, are roughly coplanar [dihedral angle = 6.77?(8)°]. Whereas the two outer methyl groups of the three meth-oxy groups are almost coplanar with the aromatic ring to which they are attached [C-C-O-C torsion angles = 8.5?(3) and -8.3?(3)°], the methyl group of the central meth-oxy substituent is not [C-C-C-C = -78.4?(3)°]. The crystal packing is stabilized by N-H?O hydrogen bonding.

SUBMITTER: Saeed A

PROVIDER: S-EPMC3007562 | biostudies-literature | 2010 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

5-(3,4,5-Trimeth-oxy-phen-yl)-1,3,4-oxadiazole-2(3H)-thione.

Saeed Aamer A Akram Muhammad M Rauf Abdul A Bolte Michael M

Acta crystallographica. Section E, Structure reports online 20100703 Pt 8

The two rings in the title compound, C(11)H(12)N(2)O(4)S, are roughly coplanar [dihedral angle = 6.77 (8)°]. Whereas the two outer methyl groups of the three meth-oxy groups are almost coplanar with the aromatic ring to which they are attached [C-C-O-C torsion angles = 8.5 (3) and -8.3 (3)°], the methyl group of the central meth-oxy substituent is not [C-C-C-C = -78.4 (3)°]. The crystal packing is stabilized by N-H⋯O hydrogen bonding. ...[more]

PMID: 21588243

Similar Datasets

5-[1-(3,4-Dichloro-phen-oxy)eth-yl]-1,3,4-oxadiazole-2(3H)-thione hemihydrate.

Project description:In the title compound, C(10)H(8)Cl(2)N(2)O(2)S·0.5H(2)O, the atoms in the oxadiazole ring are essentially coplanar (r.m.s. deviation 0.010?Å). The crystal structure is stabilized by inter-molecular N-H?O hydrogen bonds involving the water mol-ecule, which is situated on an a twofold rotation axis, and two organic mol-ecules, leading to a thione tautomer in the solid state. The C atom attached to the oxadiazole ring adopts a typical sp(3) hybridization. The dihedral angle between the mean plane of the benzene ring of the dichloro-phenyl group and the mean plane of the oxadiazole ring is 74.18?(4)°. The crystal structure is stabilized by intermolecular N-H?O and O-H?S hydrogen bonds.

| S-EPMC2970152 | biostudies-literature

3-[(N-Methyl-anilino)meth-yl]-5-(thio-phen-2-yl)-1,3,4-oxadiazole-2(3H)-thione.

Project description:In the title compound, C(14)H(13)N(3)OS(2), the thio-phene ring is disordered over two orientations by ca 180° about the C-C bond axis linking the ring to the rest of the mol-ecule, with a site-occupancy ratio of 0.651 (5):0.349 (5). The central 1,3,4-oxadiazole-2(3H)-thione ring forms dihedral angles of 9.2 (5), 4.6 (11) and 47.70 (7)° with the major and minor parts of the disordered thio-phene ring and the terminal phenyl ring, respectively. In the crystal, no significant inter-molecular hydrogen bonds are observed. The crystal packing is stabilized by π-π inter-actions [centroid-centroid distance = 3.589 (2) Å].

| S-EPMC3344480 | biostudies-literature

4-(4-Bromo-phen-yl)-1-(2,6-difluoro-benz-yl)-3-(3,4,5-trimeth-oxy-phen-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(24)H(20)BrF(2)N(3)O(3)S, the triazole ring (r.m.s. deviation = 0.0107?Å) makes dihedral angles of 28.18?(14), 63.76?(14) and 77.01?(18)°, respectively, with the trimeth-oxy-, bromo-, and difluoro-substituted benzene rings. The C atoms of the meta meth-oxy groups are roughly coplanar with their ring [displacements = -0.289?(4) and 0.083?(7)?Å], whereas the C atom of the para group is displaced [1.117?(3)?Å]. In the crystal, inversion dimers linked by two pairs of C-H?O hydrogen bonds occur. The ring motif of the two hydrogen bonds to their symmetry-generated O-atom acceptors is R(2) (2)(8).

| S-EPMC3254440 | biostudies-literature

N-(4-Bromo-phen-yl)-3,4,5-trimeth-oxy-benzamide.

Project description:In the title compound, C(16)H(16)BrNO(4), the dihedral angle between the two aromatic rings is 67.51 (25)°. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds involving the N-H and C=O groups of the amide function, leading to a chain along [-101].

| S-EPMC3379256 | biostudies-literature

3,4,5-Trimeth-oxy-N-(2-methoxy-phen-yl)benzamide.

Project description:In the title mol-ecule, C(17)H(19)NO(5), the amide plane is oriented at an angle of 41.5 (3)° with respect to the 2-methoxy-benzene ring. The three meth-oxy groups lie almost in the plane of the aromatic rings to which they are attached [C-O-C-C torsion angles of of 0.7 (4), -13.4 (4) and 3.1 (4)°], whereas the meth-oxy group at the 4-position of the 3,4,5-trimethoxy-benzene ring is nearly perpendicularly oriented [C-O-C-C torsion angle of 103.9 (3)°]. In the crystal structure, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into chains along [001].

| S-EPMC2977507 | biostudies-literature

5-{2-(4-Chloro-phen-yl)-1-[2-(4-chloro-phen-yl)-1-(3,4,5-trimeth-oxy-phen-yl)eth-oxy]eth-yl}-1,2,3-trimeth-oxy-benzene.

Project description:The title compound, C(34)H(36)Cl(2)O(7), is a by-product from the reaction of 4-chloro-benzyl-zinc chloride with 3,4,5-trimeth-oxy-benzaldehyde. In each of the two 1,2-diphenyl-ethyl moieties, the two benzene rings are arranged in a trans conformation and make C(ar)-C-C-C(ar) torsion angles of 163.64 (19) and 174.43 (18)°. The crystal structure is stabilized by van der Waals inter-actions only.

| S-EPMC3343973 | biostudies-literature

N-(4-Hy-droxy-phen-yl)-3,4,5-trimeth-oxy-benzamide.

Project description:In the title amide compound, C(16)H(17)NO(5), the dihedral angle between the benzene rings is 71.59 (4)°. In the crystal, inter-molecular N-H⋯O and O-H⋯O hydrogen bonds link the mol-ecules into a two-dimensional array parallel to the ab plane.

| S-EPMC3247600 | biostudies-literature

2,5-Bis(4-meth-oxy-phen-yl)-1,3,4-oxadiazole.

Project description:In the title compound, C(16)H(14)N(2)O(3), the essentially planar 1,3,4-oxadiazole ring [maximum deviation = 0.0021 (11) Å] is inclined at dihedral angles of 8.06 (6) and 11.21 (6)° with respect to the two benzene rings; the dihedral angle between the latter rings is 11.66 (5)°. In the crystal, short inter-molecular C⋯O inter-actions [2.9968 (15) Å] connect adjacent mol-ecules into chains propagating in [203]. The crystal structure is further stabilized by weak inter-molecular C-H⋯π inter-actions.

| S-EPMC3011497 | biostudies-literature

4-(3-Fluoro-4-meth-oxy-phen-yl)-1-(4-meth-oxy-phen-yl)-5-(3,4,5-trimeth-oxy-phen-yl)-1H-imidazole.

Project description:In the title mol-ecule, C(26)H(25)FN(2)O(5), the fluoro-meth-oxy-, meth-oxy- and trimeth-oxy-substituted benzene rings form dihedral angles of 12.65?(2), 84.15?(2) and 55.67?(2)°, respectively, with the imidazole ring. The crystal structure is stabilized weak inter-molecular C-H?F and C-H?O hydrogen bonds.

| S-EPMC3011382 | biostudies-literature

5-Chloro-2-(3,4,5-trimeth-oxy-phen-yl)-1,3-benzothia-zole.

Project description:In the title compound, C(16)H(14)ClNO(3)S, the dihedral angle between the almost-planar benzothia-zole ring system [maximum deviation = 0.012?(3)?Å] and the aromatic ring of the trimeth-oxy-phenyl group is 15.56?(6)°. In the crystal, the mol-ecules are arranged into layers parallel to the bc plane, held together only by weak van der Waals forces.

| S-EPMC3470404 | 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