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

ABSTRACT: 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.

SUBMITTER: Sankar U

PROVIDER: S-EPMC3344046 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature

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

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

Acta crystallographica. Section E, Structure reports online 20120317 Pt 4

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. ...[more]

PMID: 22589955

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

Project description: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.

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

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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.

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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).

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

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(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].

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(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.

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

Project description:The title compound, C(17)H(14)Cl(2)N(2)O(2)S(2), and the 3-methoxy-anilino analogue reported in the preceding 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 [1.418?(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. In the crystal structure, bonds of the C-H?O(sulfon-yl) and C-H?N(cyano) types form double layers of mol-ecules parallel to (01). Within these layers there are ?-? inter-actions between benzene rings of pairs of centrosymmetrically related mol-ecules, with distances of 3.7969?(12)?Å between centroids. C-H?? interactions are also present.

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