Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Methyl (2E)-2-[(2,4-dioxo-1,3-thia-zolidin-3-yl)meth-yl]-3-phenyl-prop-2-enoate.

ABSTRACT: In the title compound, C(14)H(13)NO(4)S, the thia-zolidine ring is essentially planar [maximum deviation = 0.010?(2)?Å for the carbonyl C atom between the N and S atoms] and is oriented at a dihedral angle of 60.1?(1)° with respect to the benzene ring. In the crystal, mol-ecules are linked into zigzag chains running along the c axis by C-H?O hydrogen bonds. The crystal packing is further stabilized by C-H?? inter-actions involving the benzene ring.

SUBMITTER: Vijayakumar S

PROVIDER: S-EPMC3275016 | biostudies-literature | 2012 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Methyl (2E)-2-[(2,4-dioxo-1,3-thia-zolidin-3-yl)meth-yl]-3-phenyl-prop-2-enoate.

Vijayakumar S S Murugavel S S Kannan D D Bakthadoss M M

Acta crystallographica. Section E, Structure reports online 20120111 Pt 2

In the title compound, C(14)H(13)NO(4)S, the thia-zolidine ring is essentially planar [maximum deviation = 0.010 (2) Å for the carbonyl C atom between the N and S atoms] and is oriented at a dihedral angle of 60.1 (1)° with respect to the benzene ring. In the crystal, mol-ecules are linked into zigzag chains running along the c axis by C-H⋯O hydrogen bonds. The crystal packing is further stabilized by C-H⋯π inter-actions involving the benzene ring. ...[more]

PMID: 22346961

Similar Datasets

N-(2,4-Dioxo-1,3-thia-zolidin-3-yl)-2-(4-isobutyl-phen-yl)propanamide.

Project description:In the title compound, C(16)H(20)N(2)O(3)S, the thia-zolidine ring is approximately planar [maximum deviation = 0.020 (2) Å] and forms a dihedral angle of 86.20 (11)° with the benzene ring. The mean plane through the propanamide unit forms dihedral angles of 88.54 (12) and 76.36 (12)°, respectively, with the thia-zolidine and benzene rings. In the crystal structure, mol-ecules are linked into chains along the a axis by N-H⋯O inter-actions. These chains are inter-connected into two-dimensional arrays parallel to the ab plane by three different C-H⋯O inter-actions. The crystal structure is further stabilized by weak inter-molecular C-H⋯π and N⋯O [2.713 (2) Å] inter-actions.

| S-EPMC2970021 | biostudies-literature

Methyl (Z)-2-[(2,4-dioxothia-zolidin-3-yl)meth-yl]-3-(2-methyl-phen-yl)prop-2-enoate.

Project description:The C=C bond in the title compound, C(15)H(15)NO(4)S, has a Z configuration. The thia-zolidine ring is essentially planar [maximum deviation = 0.008?(1)?Å for the N atom] and is oriented at a dihedral angle of 59.1?(1)° with respect to the benzene ring. In the crystal, pairs of C-H?O hydrogen bonds link centrosymmetrically related mol-ecules into dimers, generating R(2) (2)(18) ring motifs. The crystal packing is further stabilized by C-H?? and C-O?? [O?centroid = 3.412?(2)?Å and C-O?centroid = 115.0?(1)°] inter-actions.

| S-EPMC3254499 | biostudies-literature

Methyl (2E)-2-({2-[(2E)-2-benzyl-idene-3-meth-oxy-3-oxoprop-yl]-1,3-dioxoindan-2-yl}meth-yl)-3-phenyl-prop-2-enoate.

Project description:In the title compound, C(31)H(26)O(6), the five-membered ring of the indane unit adopts a slight envelope conformation with the flap atom displaced by 1.38 (14) Å. The mol-ecular conformation is stabilized by an intra-molecular C-H⋯O hydrogen bond, which generates an S(9) ring motif. In the crystal, pairs of C-H⋯O hydrogen bonds link centrosymmetrically related mol-ecules into dimers, generating R(2) (2)(22) ring motifs. The crystal packing is further stabilized by C-H⋯π inter-actions.

| S-EPMC3344660 | biostudies-literature

{3-[(2-Chloro-1,3-thia-zol-4-yl)meth-yl]-1,3-thia-zolidin-2-yl-idene-amino}-formonitrile.

Project description:In the title compound, C(8)H(7)ClN(4)S(2), the dihedral angle between the thia-zolidine ring (r.m.s. deviation = 0.028 Å) and the thia-zole ring (r.m.s. deviation = 0.004 Å) is 74.74 (6)°. The formonitrile group is almost coplanar with the attached ring [C-N-C-N torsion angle = 167 (2)°.

| S-EPMC2983363 | biostudies-literature

(Z)-N-{3-[(2-Chloro-1,3-thia-zol-5-yl)meth-yl]-1,3-thia-zolidin-2-yl-idene}cyanamide.

Project description:In the title compound, C(8)H(7)ClN(4)S(2), the thia-zole ring is essentially planar [r.m.s. deviation = 0.0011 (2) Å] and conformation of the thia-zolidine ring is twisted on the C-C bond. The C=N bond has a Z configuration.

| S-EPMC3238956 | biostudies-literature

2-Isopropyl-2-(6-meth-oxy-1,3-benzo-thia-zol-2-yl)-5,5-dimethyl-1,3-thia-zolidin-4-one.

Project description:The title compound, C16H20N2O2S2, crystallizes with two enanti-omers (A and B) in the asymmetric unit. The most noticeable difference between these two mol-ecules is the relative orientation of the benzo-thia-zole rings, with S-C-C-S torsion angles of -19.4 (2) (mol-ecule A) and 100.6 (1)° (mol-ecule B). The amide structure of the thia-zolidinone rings leads to inter-molecular hydrogen-bonded dimers of the R and S enanti-omers.

| S-EPMC3884408 | biostudies-literature

3-(2H-1,3-Benzodioxol-5-ylmeth-yl)-2-(2-meth-oxy-phen-yl)-1,3-thia-zolidin-4-one.

Project description:The title mol-ecule, C(18)H(17)NO(4)S, features a 1,3-thia-zolidine ring that is twisted about the S-C(methyl-ene) bond. With reference to this ring, the 1,3-benzodioxole and benzene rings lie to either side and form dihedral angles of 69.72?(16) and 83.60?(14)°, respectively, with the central ring. Significant twisting in the mol-ecule is confirmed by the dihedral angle of 79.91?(13)° formed between the outer rings. Linear supra-molecular chains along the a-axis direction mediated by C-H?O inter-actions feature in the crystal packing.

| S-EPMC3247375 | biostudies-literature

2-(2,4-Dichloro-phen-yl)-3-[5-(4-methoxy-phen-yl)-1,3,4-thia-diazol-2-yl]-1,3-thia-zolidin-4-one.

Project description:In the mol-ecule of the title compound, C(18)H(13)Cl(2)N(3)O(2)S(2), the thia-zolidinone ring has an envelope conformation with the S atom displaced by 0.394 (3) Å from the plane of the other ring atoms. The thia-diazole ring is oriented at a dihedral angle of 7.40 (4)° with respect to the 4-methoxy-phenyl ring. Intra-molecular C-H⋯S, C-H⋯N and C-H⋯Cl hydrogen bonds result in the formation of two planar and two non-planar five-membered rings. The planar five-membered rings are oriented at a dihedral angle of 6.23 (3)°. The 2,4-dichloro-phenyl ring is oriented at dihedral angles of 84.21 (4) and 83.55 (3)° with respect to the thia-diazole and 4-methoxy-phenyl rings, respectively. In the crystal structure, inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into centrosymmetric dimers.

| S-EPMC2961251 | biostudies-literature

4-(1,3-Thia-zolidin-2-yl)phenol.

Project description:In the title compound, C(9)H(11)NOS, the thia-zolidinyl ring is almost perpendicular to the phenyl ring with N-C-C-C torsion angles of 71.7?(2) and 107.1?(2)°. In the crystal, mol-ecules are connected via N-H?O and O-H?N hydrogen bonds, forming layers.

| S-EPMC2971304 | biostudies-literature

(Z)-N-{3-[(6-Chloro-pyridin-3-yl)meth-yl]-1,3-thia-zolidin-2-yl-idene}cyanamide.

Project description:The asymmetric unit of the title compound, C(10)H(9)ClN(4)S, common name thia-cloprid, comprises two mol-ecules. In both mol-ecules, the thia-zolidine rings are almost planar (with r.m.s. deviations of 0.016 and 0.065?Å) and form dihedral angles of 73.36?(6) and 70.25?(8)° with the 2-chloro-pyridine rings. In the crystal, inter-molecular C-H?N hydrogen bonds links the mol-ecules into chains propagating in [[Formula: see text]01].

| S-EPMC3089287 | 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