Browse
Submit Data
Databases
API
Help

Dataset Information

6 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3'-(4-Meth-oxy-phen-yl)-4'-phenyl-3H,4'H-spiro-[1-benzothio-phene-2,5'-isoxazol]-3-one.

ABSTRACT: In the title compound, C(23)H(17)NO(3)S, the thio-phene and isoxazole rings each have an envelope conformation with the spiro C atom linking them forming the flap of the envelope in each case. The dihedral angle between the mean planes of the benzothio-phene ring and isoxazole rings is 81.35?(7)°. In the crystal, an inter-molecular C-H?O hydrogen bond links the mol-ecules into a chain running parallel to the a axis.

SUBMITTER: Boughaleb A

PROVIDER: S-EPMC3151806 | biostudies-other | 2011 Jul

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

3'-(4-Meth-oxy-phen-yl)-4'-phenyl-3H,4'H-spiro-[1-benzothio-phene-2,5'-isoxazol]-3-one.

Boughaleb Adil A Zouihri Hafid H Gmouh Said S Kerbal Abdelali A El Yazidi Mohamed M

Acta crystallographica. Section E, Structure reports online 20110630 Pt 7

In the title compound, C(23)H(17)NO(3)S, the thio-phene and isoxazole rings each have an envelope conformation with the spiro C atom linking them forming the flap of the envelope in each case. The dihedral angle between the mean planes of the benzothio-phene ring and isoxazole rings is 81.35 (7)°. In the crystal, an inter-molecular C-H⋯O hydrogen bond links the mol-ecules into a chain running parallel to the a axis. ...[more]

PMID: 21837215

Similar Datasets

(2RS,4'RS)-3'-(3-Chloro-4-meth-oxy-phen-yl)-4'-phenyl-4'H-spiro-[indene-2,5'-isoxazol]-1(3H)-one ethanol monosolvate.

Project description:The title compound, C(23)H(17)ClN(2)O(3)·C(2)H(6)O, is the stoichiometric 1:1 ethanol solvate of a racemic reaction product, which forms a conglomerate. The refined Flack parameter of 0.36?(3) indicates racemic twinning. In the structure, mol-ecules are linked into zigzag chains by a series of inter-molecular N-H?O and O-H?O hydrogen bonds.

| S-EPMC3200620 | biostudies-literature

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

4'-(4-Chloro-phen-yl)-3'-(4-meth-oxy-phen-yl)-3,4-dihydro-1H,4'H-spiro-[acridine-2,5'-isoxazol]-1-one.

Project description:In the title compound, C(28)H(21)ClN(2)O(3), the quinoline ring system is essentially planar with a maximum deviation of 0.0436?(17)?Å. The isoxazole and cyclo-hexane rings adopt envelope conformations. The isoxazole ring is almost orthogonal to both the quinoline ring system and the cyclo-hexane ring, making dihedral angles of 85.75?(8) and 81.46?(9) °, respectively. The O atom deviates signifigantly from the six-membered carbocyclic ring by 0.3947?(16)?Å. In the crystal, mol-ecules are linked into inversion dimers via pairs of C-H?O inter-actions, resulting in R(2) (2)(24) ring motifs.

| S-EPMC3515270 | biostudies-literature

S-Phenyl 4-meth-oxy-benzothio-ate.

Project description:In the mol-ecule of the title thio-ester, C(14)H(12)O(2)S, the dihedral angle between the phenyl and benzene rings is 71.8?(3)°. The meth-oxy group is essentially coplanar with the benezene ring to which it is bonded, with an r.m.s. deviation of 0.0065?(5)?Å for the non-H atoms involved. In the crystal, weak C-H?? inter-actions are present.

| S-EPMC3344030 | biostudies-literature

3,4-Bis[4-(4-meth-oxy-phen-oxy)phen-yl]-2,5-dihydro-furan-2,5-dione.

Project description:In the crystal structure of the title compound, C(30)H(22)O(7), neighbouring benzene rings are twisted out of the plane of the five-membered ring by 27.30?(3) and 45.47?(3)°.

| S-EPMC3120473 | biostudies-literature

(E)-3-[(2-Methyl-4-nitro-phen-yl)imino-meth-yl]-1-benzothio-phene.

Project description:In the title conpound, C(16)H(12)N(2)O(2)S, the 1-benzothio-phene residue and the substituted benzene ring are oriented at a dihedral angle of 53.36?(6)°. The mol-ecular conformation features a short C-H?N contact. There are no significant inter-molecular contacts.

| S-EPMC3275043 | biostudies-literature

Phenyl 3-meth-oxy-4-phen-oxy-benzoate.

Project description:In the title mol-ecule, C(20)H(16)O(4), the two outermost phenyl rings form dihedral angles of 79.80?(7) and 69.35?(7)° with the central benzene ring. In the crystal structure, weak inter-molecular C-H?O inter-actions link the mol-ecules into ribbons propagating along [1[Formula: see text]0].

| S-EPMC3200648 | 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

2,5-Dichloro-N-(4-meth-oxy-phen-yl)benzensulfonamide.

Project description:In the title compound, C(13)H(11)Cl(2)NO(3)S, the dihedral angle between the benzene rings is 74.37?(3)°. In the crystal, inter-molecular N-H?O hydrogen bonds link the mol-ecules into chains along the b axis.

| S-EPMC3051441 | biostudies-literature

1-(4-Meth-oxy-phen-yl)pyrrolidine-2,5-dione.

Project description:In the title compound, C11H11NO3, the di-hydro-furan-2,5-dione ring has a shallow envelope conformation, with one of the methyl-ene C atoms displaced by 0.216?(1)?Å from the other atoms. These near-planar atoms subtend a dihedral angle of 55.88?(8)° with the benzene ring. In the crystal, C-H?O hydrogen bonds link the mol-ecules into [010] chains.

| S-EPMC3884492 | 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