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(E)-4-[2-(4-Eth-oxy-phen-yl)ethen-yl]-1-methyl-pyridinium 4-bromo-benzene-sulfonate methanol hemisolvate.

Fun HK, Chantrapromma S, Jansrisewangwong P - Acta Crystallogr Sect E Struct Rep Online (2010)

Bottom Line: In the title compound, C(16)H(18)NO(+)·C(6)H(4)BrO(3)S(-)·0.5CH(3)OH, the cation exists in the E configuration and the whole mol-ecule of the cation, except for the O atom of the eth-oxy group, is disordered with a site-occupancy ratio of 0.695 (5):0.305 (5).In the crystal, the cations are stacked in an anti-parallel manner along the a axis, while the anions and methanol mol-ecules are linked through O-H⋯O hydrogen bonds and Br⋯O short contacts [3.0248 (13) Å] into a tape along the same direction.The three components are further linked by weak C-H⋯O, C-H⋯Br and C-H⋯π inter-actions.

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ABSTRACT
In the title compound, C(16)H(18)NO(+)·C(6)H(4)BrO(3)S(-)·0.5CH(3)OH, the cation exists in the E configuration and the whole mol-ecule of the cation, except for the O atom of the eth-oxy group, is disordered with a site-occupancy ratio of 0.695 (5):0.305 (5). The cation is disordered in such a way that the ethenyl units of the major and minor components are related by 180° around the long mol-ecular axis. In the major component, the cation is almost planar, the dihedral angle between the pyridinium and benzene rings being 0.8 (3)°, whereas in the minor component, the dihedral angle between the two aromatic rings is 4.2 (6)°. In the crystal, the cations are stacked in an anti-parallel manner along the a axis, while the anions and methanol mol-ecules are linked through O-H⋯O hydrogen bonds and Br⋯O short contacts [3.0248 (13) Å] into a tape along the same direction. The three components are further linked by weak C-H⋯O, C-H⋯Br and C-H⋯π inter-actions.

No MeSH data available.


Related in: MedlinePlus

The molecular structure of the title compound, with 50% probability displacement ellipsoids and the atom-numbering scheme. Open bonds show the minor component.
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Fap1: The molecular structure of the title compound, with 50% probability displacement ellipsoids and the atom-numbering scheme. Open bonds show the minor component.


(E)-4-[2-(4-Eth-oxy-phen-yl)ethen-yl]-1-methyl-pyridinium 4-bromo-benzene-sulfonate methanol hemisolvate.

Fun HK, Chantrapromma S, Jansrisewangwong P - Acta Crystallogr Sect E Struct Rep Online (2010)

The molecular structure of the title compound, with 50% probability displacement ellipsoids and the atom-numbering scheme. Open bonds show the minor component.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3050231&req=5

Fap1: The molecular structure of the title compound, with 50% probability displacement ellipsoids and the atom-numbering scheme. Open bonds show the minor component.
Bottom Line: In the title compound, C(16)H(18)NO(+)·C(6)H(4)BrO(3)S(-)·0.5CH(3)OH, the cation exists in the E configuration and the whole mol-ecule of the cation, except for the O atom of the eth-oxy group, is disordered with a site-occupancy ratio of 0.695 (5):0.305 (5).In the crystal, the cations are stacked in an anti-parallel manner along the a axis, while the anions and methanol mol-ecules are linked through O-H⋯O hydrogen bonds and Br⋯O short contacts [3.0248 (13) Å] into a tape along the same direction.The three components are further linked by weak C-H⋯O, C-H⋯Br and C-H⋯π inter-actions.

View Article: PubMed Central - HTML - PubMed

ABSTRACT
In the title compound, C(16)H(18)NO(+)·C(6)H(4)BrO(3)S(-)·0.5CH(3)OH, the cation exists in the E configuration and the whole mol-ecule of the cation, except for the O atom of the eth-oxy group, is disordered with a site-occupancy ratio of 0.695 (5):0.305 (5). The cation is disordered in such a way that the ethenyl units of the major and minor components are related by 180° around the long mol-ecular axis. In the major component, the cation is almost planar, the dihedral angle between the pyridinium and benzene rings being 0.8 (3)°, whereas in the minor component, the dihedral angle between the two aromatic rings is 4.2 (6)°. In the crystal, the cations are stacked in an anti-parallel manner along the a axis, while the anions and methanol mol-ecules are linked through O-H⋯O hydrogen bonds and Br⋯O short contacts [3.0248 (13) Å] into a tape along the same direction. The three components are further linked by weak C-H⋯O, C-H⋯Br and C-H⋯π inter-actions.

No MeSH data available.


Related in: MedlinePlus