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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

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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?? 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

(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

4-Hy-droxy-3-[(4-hy-droxy-2-oxo-2H-3-chromen-yl)(3-thien-yl)meth-yl]-2H-chromen-2-one.

Project description:The whole mol-ecule of the title compound, C(23)H(14)O(6)S, is disordered over two sets of sites with refined occupancies of 0.8733?(12):0.1267?(12). The dihedral angle between the mean planes through the chromene ring systems is 56.31?(5) and 55.2?(3)° for the major and minor components, respectively. In both components, a pair of intra-molecular O-H?O inter-actions generate rings of S(8) graph-set motif. In the crystal, the mol-ecules are linked by inter-molecular C-H?O inter-actions, forming chains along the b axis. The structure is further stabilized by ?-? inter-actions with centroid-centroid distances of 3.594?(2) and 3.608?(5)?Å.

| S-EPMC3089123 | biostudies-literature

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