Browse
Submit Data
Databases
API
Help

Dataset Information

26 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5-(4,4''-Difluoro-5'-hy-droxy-1,1':3',1''-terphenyl-4'-yl)-3-(morpholin-4-ylmeth-yl)-1,3,4-oxadiazole-2(3H)-thione.

ABSTRACT: In the title compound, C(25)H(21)F(2)N(3)O(3)S, the morpholine ring adopts a chair conformation. The 1,3,4-oxadiazole-2(3H)-thione group makes dihedral angles of 78.69?(8), 53.56?(7) and 55.30?(9)° with the benzene rings. In the crystal, O-H?O, C-H?S and C-H?F hydrogen bonds linked the mol-ecules into layers lying parallel to the ab plane. Weak C-H?? inter-actions also occur.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3239015 | biostudies-literature | 2011 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

5-(4,4''-Difluoro-5'-hy-droxy-1,1':3',1''-terphenyl-4'-yl)-3-(morpholin-4-ylmeth-yl)-1,3,4-oxadiazole-2(3H)-thione.

Fun Hoong-Kun HK Arshad Suhana S Samshuddin S S Samshuddin S S Narayana B B Sarojini B K BK

Acta crystallographica. Section E, Structure reports online 20111119 Pt 12

In the title compound, C(25)H(21)F(2)N(3)O(3)S, the morpholine ring adopts a chair conformation. The 1,3,4-oxadiazole-2(3H)-thione group makes dihedral angles of 78.69 (8), 53.56 (7) and 55.30 (9)° with the benzene rings. In the crystal, O-H⋯O, C-H⋯S and C-H⋯F hydrogen bonds linked the mol-ecules into layers lying parallel to the ab plane. Weak C-H⋯π inter-actions also occur. ...[more]

PMID: 22199864

Similar Datasets

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

Project description: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.

| S-EPMC3007562 | biostudies-literature

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

5-(Adamantan-1-yl)-3-[(4-benzyl-piperazin-1-yl)meth-yl]-1,3,4-oxadiazole-2(3H)-thione.

Project description:The mol-ecule of the title compound, C(24)H(32)N(4)OS, is a functionalized 1,3,4-oxadiazole-2-thione with substituted piperazine and adamantanyl substituents attached at the 3- and 5-positions, respectively, of the oxadiazole spacer with an approximately C-shaped conformation. In the crystal, mol-ecules form dimers via C-H⋯S inter-action. The piperazine ring has a chair conformation; the substituents S, methyl-ene C and adamantane C of the essentially planar oxadiazole ring are approximately in the same plane, with distances of -0.046 (2), -0.085 (5) and 0.003 (4) Å, respectively. The dihedral angle between the planes of the phenyl and oxadiazole rings is 31.3 (3)°.

| S-EPMC3393978 | 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

Ethyl ({5-[5'-(2-eth-oxy-2-oxoeth-oxy)-4,4''-difluoro-1,1':3',1''-terphenyl-4'-yl]-1,3,4-oxadiazol-2-yl}sulfan-yl)acetate.

Project description:In the title compound, C(28)H(24)F(2)N(2)O(6)S, the whole mol-ecule is disordered over two sites with refined occupancies of 0.778?(3) and 0.222?(3). The central benzene ring makes dihedral angles of 56.0?(4), 34.5?(4) and 70.9?(4)°, respectively, with the two terminal benzene rings and the 1,3,4-oxadiazole ring in the major component of the disordered mol-ecule. The corresponding angles in the minor component are 59.7?(16), 25.6?(13) and 75.5?(14)°. In the crystal, mol-ecules are linked via C-H?F, C-H?N, C-H?O and C-H?S hydrogen bonds into a three-dimensional network. In addition, C-H?? inter-actions are observed.

| S-EPMC3295461 | biostudies-literature

5-(4-Pyrid-yl)-1,3,4-thia-diazole-2(3H)-thione.

Project description:The title compound C(7)H(5)N(3)S(2), occurs as the thione tautomer in the solid state; the dihedral angle between the pyridine and thia-diazole ring planes is 2.08?(6)°. In the crystal, mol-ecules are linked by N-H?N hydrogen bonds, generating C(8) chains propagating in [010].

| S-EPMC3050180 | biostudies-literature

1-(4,4''-Difluoro-5'-meth-oxy-1,1':3',1''-terphenyl-4'-yl)ethanone.

Project description:In the title compound, C(21)H(16)F(2)O(2), the central benzene ring is inclined at dihedral angles of 30.91?(8) and 46.88?(7)° to the two terminal fluoro-substituted rings. The dihedral angle between the two terminal fluoro-subsituted rings is 68.34?(8)°. An intra-molecular C-H?O hydrogen bond generates an S(6) ring motif. The crystal structure is stabilized by weak C-H?? inter-actions.

| S-EPMC3254504 | biostudies-literature

(2E)-1-(4,4''-Difluoro-5'-meth-oxy-1,1':3',1''-terphenyl-4'-yl)-3-(2,6-difluoro-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(28)H(18)F(4)O(2), the central benzene ring makes dihedral angles of 44.27 (6), 56.33 (5) and 77.27 (6)° with the two adjacent fluoro-benzene rings and terminal difluoro-substituted benzene ring, respectively. The dihedral angle between the fluoro-benzene rings is 87.81 (6)°. The meth-oxy and prop-2-en-1-one groups are essentially coplanar with their attached benzene rings, as indicated by their C-O-C(ar)-C(ar) [-0.06 (15)°] and C-C-C(ar)-C(ar) [4.5 (2)°] (ar = aromatic) torsion angles. In the crystal, mol-ecules are linked by C-H⋯F and C-H⋯O hydrogen bonds into sheets lying parallel to the ac plane. The crystal structure also features C-H⋯π inter-actions.

| S-EPMC3344658 | biostudies-literature

3-Benzhydryl-1,3,4-thia-diazole-2(3H)-thione.

Project description:In the title compound, C15H12N2S2, the two phenyl rings and the planar (r.m.s. deviation = 0.002?Å) thia-diazole ring adopt a propeller conformation about the central C-H axis with H-C-C-C(phen-yl) torsion angles of 44 and 42° and an H-C-N-C(thia-diazole) torsion angle of 28°. Intra-molecular C-H?S and C-H?N contacts are observed. In the crystal, centrosymmetrically related mol-ecules associate through C-H?? inter-actions. These are connected into a supra-molecular chain along [101] by C-H?N inter-actions.

| S-EPMC3884419 | biostudies-literature

2-[4-(Morpholin-4-ylmeth-yl)phen-yl]benzonitrile.

Project description:In the title compound, C18H18N2O, the morpholine ring adopts a chair conformation with the exocyclic N-C bond in an equatorial orientation. The dihedral angles between the central benzene ring and the morpholine ring (all atoms) and the cyano-benzene ring are 87.87?(7) and 52.54?(7)°, respectively. No significant inter-molecular inter-actions are observed in the crystal structure.

| S-EPMC3588350 | 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