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

ABSTRACT: 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.

SUBMITTER: Sabari V

PROVIDER: S-EPMC3629522 | biostudies-literature | 2013 Apr

REPOSITORIES: biostudies-literature

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

Sabari V V Sankar Ulaganathan U Uma Ramakrishnan R Aravindhan S S

Acta crystallographica. Section E, Structure reports online 20130306 Pt 4

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. ...[more]

PMID: 23634040

Similar Datasets

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

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

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

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

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(2E)-2-(2,4-Dichloro-phenyl-sulfon-yl)-3-(3-methoxy-anilino)-3-(methyl-sulfan-yl)acrylonitrile.

Project description:The title compound, C(17)H(14)Cl(2)N(2)O(3)S(2), and the 4-methyl-anilino analogue reported in the following paper have been used as starting materials to develop benzothia-zine derivatives with anti-malarial activity. The mol-ecule displays an E (trans) configuration about the central double bond. Due to conjugation in the C=C-C N group, the putative single bond shows a significant shortening [1.421?(3)?Å]. The mol-ecule has a six-membered ring involving an intra-molecular N-H?O(sulfon-yl) bond, which is an example of resonance-assisted hydrogen bonding. There is also an intra-molecular N-H?Cl hydrogen bond. In the crystal structure, bonds of the C-H?O(sulfon-yl) type form chains that run along [101], while N-H?O(sulfon-yl) bonds connect centrosymmetrically related molecules in pairs of these chains, forming ribbons. Comparison of the N?O distances in the intra- and inter-molecular N-H?O(sulfon-yl) bonds reveals that the ?-bond co-operativity results in a strengthening of the intra-molecular hydrogen bond. There are also ?-? inter-actions between benzene rings of pairs of centrosymmetrically related mol-ecules [centroid-centroid distance = 3.8612?(13)?Å], as well as C-H?? interactions.

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3-(4-Bromo-phenyl-sulfon-yl)-5-ethyl-2-methyl-1-benzofuran.

Project description:In the title compound, C17H15BrO3S, the 4-bromo-phenyl ring makes a dihedral angle of 76.58?(9)° with the mean plane [r.m.s. deviation = 0.006?(2)?Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H?O and C-H?? inter-actions.

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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.

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