Browse
Submit Data
Databases
API
Help

Dataset Information

17 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(2E,4E)-Ethyl 5-(2,4-di-chloro-phenyl-sulfon-yl)penta-2,4-dienoate.

ABSTRACT: In the title compound, C13H12Cl2O4S, both C=C double bonds adopt an E conformation. The S atom has a distorted tetra-hedral geometry with bond angles ranging from 103.03?(12) to 118.12?(13)°. The eth-oxy-carbonyl group is disordered over two sets of sites, with site-occupancy factors of 0.739?(11) and 0.261?(11). In the crystal, C-H?O inter-actions link the mol-ecules into chains mol-ecules running parallel to the a axis.

SUBMITTER: Sankar U

PROVIDER: S-EPMC3884450 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(2E,4E)-Ethyl 5-(2,4-di-chloro-phenyl-sulfon-yl)penta-2,4-dienoate.

Sankar U U Sabari V V Mahalakshmi S S Balasubramanian K K KK Aravindhan S S

Acta crystallographica. Section E, Structure reports online 20130807 Pt 9

In the title compound, C13H12Cl2O4S, both C=C double bonds adopt an E conformation. The S atom has a distorted tetra-hedral geometry with bond angles ranging from 103.03 (12) to 118.12 (13)°. The eth-oxy-carbonyl group is disordered over two sets of sites, with site-occupancy factors of 0.739 (11) and 0.261 (11). In the crystal, C-H⋯O inter-actions link the mol-ecules into chains mol-ecules running parallel to the a axis. ...[more]

PMID: 24427029

Similar Datasets

(2E,4E)-Ethyl 5-(phenyl-sulfon-yl)penta-2,4-dienoate.

Project description:In the title compound, C(13)H(14)O(4)S, both C=C double bonds adopt an E conformation. In the crystal, mol-ecules are linked into centrosymmetric R(2) (2)(14) dimers via pairs of C-H?O hydrogen bonds.

| S-EPMC3344046 | biostudies-literature

Ethyl (2E,4E)-5-(3-bromo-phenyl-sulfon-yl)penta-2,4-dienoate.

Project description:In the title compound, C13H13BrO4S, both C=C double bonds adopt an E conformation. The S atom has a distorted tetra-hedral geometry with bond angles ranging from 102.17?(13) to 119.77?(14)°. The ethyl acrylate substituent adopts an extented conformation with all torsion angles close to 180°. In the crystal, mol-ecules are linked into centrosymmetric R 2 (2)(14) dimers via pairs of C-H?O hydrogen bonds.

| S-EPMC3629522 | biostudies-literature

Ethyl (2E,4Z)-5-diethyl-amino-2-(phenyl-sulfon-yl)penta-2,4-dienoate.

Project description:In the title compound, C(17)H(23)NO(4)S, the penta-diene group adopts a planar conformation, with an r.m.s. deviation of 0.0410?(14)?Å. The phenyl ring makes a dihedral angle of 85.73?(11)° with the penta-diene group, while the penta-diene group makes dihedral angles of 11.38?(11) and 14.08?(10)°, respectively, with the amino and ester groups. In the crystal, molecules are linked via pairs of C-H?O inter-actions, forming inversion dimers.

| S-EPMC3379474 | biostudies-literature

2,3-Diamino-pyridinium (2E,4E)-hexa-2,4-dienoate.

Project description:In the title salt, C(5)H(8)N(3) (+)·C(6)H(7)O(2) (-), the pyridine N atom of the 2,3-diamino-pyridine mol-ecule is protonated. The 2,3-diamino-pyridinium cation is essentially planar, with a maximum deviation of 0.068 (2) Å for one of the amino N atoms. The sorbate anion adopts an extended conformation. In the crystal structure, the protonated N atom and one of the two amino-group H atoms are hydrogen bonded to the sorbate anion through a pair of N-H⋯O hydrogen bonds, forming an R(2) (2)(8) ring motif. The ion pairs are further connected via inter-molecular N-H⋯O and C-H⋯O hydrogen bonds, forming two-dimensional networks parallel to (100).

| S-EPMC3007997 | biostudies-literature

(2E,4E)-N-Benzyl-2-cyano-5-phenyl-penta-2,4-dienamide.

Project description:In the title compound, C(19)H(16)N(2)O, the mol-ecule adopts an E configuration about the two C=C double bonds. The dihedral angle between the phenyl rings is 88.89?(8)°. In the crystal, mol-ecules are linked by inter-molecular N-H?N and C-H?O hydrogen bonds into chains running parallel to [130].

| S-EPMC3201298 | biostudies-literature

(2E,4E)-1-(6-Chloro-2-methyl-4-phenyl-3-quinol-yl)-5-phenyl-penta-2,4-dien-1-one.

Project description:In the title compound, C(27)H(20)ClNO, the quinoline ring forms a dihedral angle of 62.53?(5)° with the substituent benzene ring. In the crystal, inter-molecular C-H?Cl inter-actions link the mol-ecules into chains along the b axis. Inter-molecular C-H?N and C-H?O hydrogen bonds further consolidate the structure into a three-dimensional network. The unit cell contains four solvent-accessible voids, each with a volume of 35?Å(3), but no significant electron density was found in them.

| S-EPMC2979425 | biostudies-literature

(2E,4E)-1-(2-Hy-droxy-phen-yl)-5-phenyl-penta-2,4-dien-1-one.

Project description:In the structure of the title chalcone, C(17)H(14)O(2), derived from cinnamaldehyde, the olefine group has a trans configuration. The mol-ecular conformation is stabilized by an intra-molecular O-H?O hydrogen-bond inter-action with graph-set motif S(6).

| S-EPMC3200610 | biostudies-literature

Ethyl 2-(4-chloro-phenyl)-3-(2,4-di-fluoro-phenoxy)acrylate.

Project description:In the mol-ecule of the title compound, C(17)H(13)ClF(2)O(3), the dihedral angles formed by the aromatic rings of the chloro-benzene and difluoro-benzene groups with the plane of the acrylate unit are 48.85?(12) and 9.07?(14)°, respectively. In the crystal structure, mol-ecules are linked by weak inter-molecular C-H?O hydrogen-bond inter-actions, forming chains along the c axis.

| S-EPMC2959995 | biostudies-literature

Crystal structure of (2E,4E)-5-[bis-(2-hy-droxy-eth-yl)amino]-1-(4-chloro-phen-yl)-5-phenyl-penta-2,4-dien-1-one.

Project description:In the title compound, C21H22ClNO3, the penta-diene unit is nearly planar [maximum deviation = 0.023?(1)?Å], but the carbonyl O atom deviates significantly [by 0.304?(1)?Å] from its mean plane, which is twisted with respect to the phenyl and chloro-benzene rings by 71.34?(13) and 46.40?(13)°, respectively. In the crystal, inversion-related molecules are linked by two pairs of O-H?O hydrogen bonds, forming chains propagating along [01-1], enclosing R (2) 2(16) and R (2) 2(22) ring motifs. The chains are linked via C-H?O hydrogen bonds and C-H?? inter-actions into a three-dimensional supra-molecular architecture.

| S-EPMC4645000 | biostudies-literature

2-n-Butyl-6-chloro-1-(2,4-dimethyl-phenyl-sulfon-yl)-1H-benzimidazole-2-n-butyl-5-chloro-1-(2,4-dimethyl-phenyl-sulfon-yl)-1H-benzimidazole (0.759/0.241).

Project description:The title compound, 0.759C(19)H(21)ClN(2)O(2)S·0.241C(19)H(21)ClN(2)O(2)S, was synthesized by aryl-sulfonyl-ation of 2-n-butyl-5-chloro-1H-benzimidazole in the presence of triethyl-amine. The crystal structure is composed of two mol-ecules, 2-n-butyl-6-chloro-1-(2,4-dimethylphenyl-sulfon-yl)-1H-benzimidazole and 1-(2,4-dimethylphenyl-sulfon-yl)-2-n-butyl-5-chloro-1H-benz-imidazole, in the refined ratio of 0.759 (4):0.241 (4) disordered at the same position in the unit cell. The mol-ecule has three essentially planar fragments viz. benzimidazole, dimethyl-benzene and n-butyl (r.m.s. deviations of 0.009, 0.024 and 0.003 Å, respectively). The angle between the benzimidazole and dimethyl-benzene fragments is 86.0 (1)°. In the crystal, pairs of inter-molecular C-H⋯π inter-actions form centrosymmetrical dimers, which are linked by weak inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC3238991 | 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