Browse
Submit Data
Databases
API
Help

Dataset Information

27 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-Hy-droxy-6-methyl-3-[3-(thio-phen-2-yl)acrylo-yl]-2H-pyran-2-one.

ABSTRACT: The title compound, C13H10O4S, crystallizes with two mol-ecules in the asymmetric unit in which the rings make dihedral angles of 3.9?(1) and 6.0?(1)°; this planarity is due in part to the presence of an intra-molecular O-H?O hydrogen bond, which generates an S(6) ring in each mol-ecule. Both mol-ecules represent E isomers with respect to the central C=C bond. In the crystal, mol-ecules are linked by C-H?O inter-actions into a three-dimensional network.

SUBMITTER: Thabti S

PROVIDER: S-EPMC3629580 | biostudies-literature | 2013 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-Hy-droxy-6-methyl-3-[3-(thio-phen-2-yl)acrylo-yl]-2H-pyran-2-one.

Thabti Salima S Djedouani Amel A Bendaas Abderrahmen A Boufas Sihem S Loui Rémi R Mandon Dominique D

Acta crystallographica. Section E, Structure reports online 20130309 Pt 4

The title compound, C13H10O4S, crystallizes with two mol-ecules in the asymmetric unit in which the rings make dihedral angles of 3.9 (1) and 6.0 (1)°; this planarity is due in part to the presence of an intra-molecular O-H⋯O hydrogen bond, which generates an S(6) ring in each mol-ecule. Both mol-ecules represent E isomers with respect to the central C=C bond. In the crystal, mol-ecules are linked by C-H⋯O inter-actions into a three-dimensional network. ...[more]

PMID: 23634067

Similar Datasets

Crystal structure of (E)-4-hy-droxy-3-{1-[(4-hy-droxy-phen-yl)imino]-eth-yl}-6-methyl-2H-pyran-2-one.

Project description:In the title Schiff base, C14H13NO4, which adopts the phenol-imine tautomeric form, the dihedral angle between the planes of the benzene and heterocyclic (r.m.s. deviation = 0.037 Å) rings is 53.31 (11)°. An intra-molecular O-H⋯N hydrogen bond closes an S(6) ring. In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds to generate C(11) chains propagating in the [010] direction. A weak C-H⋯O link is also observed, leading to the formation of R (5) 5(32) rings extending parallel to the (101) plane.

| S-EPMC4571398 | biostudies-literature

4-Hy-droxy-3-[(4-hy-droxy-6-methyl-2-oxo-3,6-dihydro-2H-pyran-3-yl)(3-thien-yl)meth-yl]-6-methyl-3,6-dihydro-2H-pyran-2-one.

Project description:The asymmetric unit of the title compound, C(17)H(14)O(6)S, contains four crystallographically independent mol-ecules in which the pyran-one units are essentially planar, with maximum deviations of 0.016 (2), 0.019 (2), 0.025 (2), 0.014 (2), 0.020 (2), 0.010 (2), 0.003 (2) and 0.012 (2) Å. One of the thio-phene rings is disordered over two positions, with an occupancy ratio of 0.739 (4):0.261 (4). The dihedral angles between the two pyran-one rings in the independent mol-ecules are 59.42 (8), 48.67 (8), 60.62 (9) and 51.60 (8)°. In the crystal, mol-ecules are linked through inter-molecular O-H⋯O and C-H⋯O hydrogen bonds, forming a three-dimensional network.

| S-EPMC3051638 | biostudies-literature

3,3'-[(4-Nitro-phen-yl)methyl-ene]bis-(4-hy-droxy-2H-chromen-2-one).

Project description:The molecular conformation of the title compound, C(25)H(15)NO(8), is stabilized by strong intramolecular O-H⋯O hydrogen bonds, resulting in the formation of S(1) (1)(7) ring motifs. In the crystal, π-π stacking inter-actions are observed between adjacent nitrobenzene and pyranone rings with a centroid-centroid distance of 3.513 (12) Å. The dihedral angles between the nitrobenzene ring and the coumarin ring systems are 65.61 (8) and 66.11 (8)° while the coumarin ring systems are inclined at 65.69 (8)°.

| S-EPMC3274964 | biostudies-literature

4-(3-Fluoro-phen-yl)-6-hy-droxy-5-(thio-phen-2-ylcarbon-yl)-6-trifluoro-methyl-1,3-diazinan-2-one.

Project description:In the title compound, C(16)H(12)F(4)N(2)O(3)S, the pyrimidine ring adopts a half-chair conformation; the mean plane formed by the ring atoms excluding the C atom bonded to the thio-phen-2-ylcarbonyl group has an r.m.s. deviation of 0.059?Å. The dihedral angle between the benzene and thio-phene rings is 62.26?(7)°. The mol-ecular conformation is stabilized by an intra-molecular O-H?O hydrogen bond, generating an S(6) ring. In the crystal, adjacent mol-ecules are connected via a centrosymmetric R(2) (2)(6) motif, formed by N-H?O hydrogen bonds.

| S-EPMC3100023 | biostudies-literature

2-(2-Hy-droxy-phen-yl)-3,4-dihydro-iso-quinolin-1(2H)-one.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(15)H(13)NO(2), in both the six-membered dihydro-pyridine rings adopt a half-chair conformation. The two benzene rings make dihedral angles of 43.66 (10) and 62.22 (10)° in the two mol-ecules. In the crystal, the two independent mol-ecules are linked alternately by inter-molecular O-H⋯O hydrogen bonds, forming a zigzag chain along the c axis. Furthermore, inter-molecular C-H⋯π inter-actions link the chains into a three-dimensional network.

| S-EPMC3201540 | biostudies-literature

1-(2-Hy-droxy-5-methyl-phen-yl)-3-(2-methyl-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(17)H(16)O(2), the dihedral angle between the aromatic rings is 5.12?(13)° and an intra-molecular O-H?O hydrogen bond generates an S(6) ring.

| S-EPMC3120591 | biostudies-literature

3-{(E)-[1-(2-Hy-droxy-phen-yl)ethyl-idene]amino}-1-(2-methyl-phen-yl)thio-urea.

Project description:In the title thio-urea derivative, C(16)H(17)N(3)OS, the hy-droxy- and methyl-substituted benzene rings form dihedral angles of 9.62?(12) and 55.69?(6)°, respectively, with the central CN(3)S chromophore (r.m.s. deviation = 0.0117?Å). An intra-molecular O-H?N hydrogen bond ensures the coplanarity of the central atoms. The H atoms of the NH groups are syn and the conformation about the N=C double bond [1.295?(4)?Å] is E. In the crystal, helical supra-molecular chains sustained primarily by N-H?S hydrogen bonds are found. Additional stabilization is provided by C-H?? and ?-? [ring centroid(hy-droxy-benzene)?ring centroid(methyl-benzene) = 3.8524?(18)?Å] inter-actions.

| S-EPMC3089068 | biostudies-literature

7-Hy-droxy-4-methyl-8-(3-methyl-benzo-yl)-2H-chromen-2-one ethanol monosolvate.

Project description:In the title compound, C(18)H(14)O(4)·C(2)H(6)O, the coumarin ring system is approximately planar with a maximum deviation of 0.037 (3) Å and is nearly perpendicular to the benzene ring, making a dihedral angle of 86.55 (9)°. In the crystal, mol-ecules are linked by classical O-H⋯O hydrogen bonds and weak C-H⋯O inter-actions.

| S-EPMC3238909 | biostudies-literature

(E)-3-(4-Bromo-5-methyl-thio-phen-2-yl)acrylo-nitrile.

Project description:In the title structure, C8H6BrNS, the molecules are planar with the exception of the methyl H atoms. In the crystal, molecules are linked by intermolecular C-H?N interactions to form ribbons parallel to the b axis. Groups of ribbons are arranged in a herringbone pattern to form a layered structure parallel to the ab plane.

| S-EPMC3884493 | biostudies-literature

(4-Hy-droxy-3,5-di-methyl-phen-yl)(phen-yl)methanone.

Project description:In the mol-ecule of the title compound, C15H14O2, the dihedral angle between the benzene and phenyl rings is 61.27?(8)°. In the crystal, O-H?O and weak C-H?O hydrogen bonds link the mol-ecules into chains extending along the c-axis direction.

| S-EPMC3884333 | 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