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1-Methyl-4-[(E)-2-(3-hy-droxy-4-meth-oxy-phen-yl)ethen-yl]pyridinium 4-bromo-benzene-sulfonate monohydrate.

ABSTRACT: In the title hydrated salt, C15H16NO2 (+)·C6H4BrO3S(-)·H2O, the cation exists in an E conformation with respect to the ethenyl bond and is almost planar, with a dihedral angle of 2.62?(12)° between the planes of the pyridinium and benzene rings. The meth-oxy substituent deviates slightly from the plane of its attached benzene ring [Cmeth-yl-O-C-C torsion angle = -11.6?(6)°]. In the crystal, the cations, anion and water mol-ecules are linked together into chains along [010] by O-H?O hydrogen bonds and weak C-H?O inter-actions. There is a short Br?O contact [3.029?(2)?Å]. The crystal structure also features C-H?? inter-actions involving the benzene ring of the anion.

SUBMITTER: Chantrapromma S

PROVIDER: S-EPMC3884297 | biostudies-literature | 2013 Oct

REPOSITORIES: biostudies-literature

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1-Methyl-4-[(E)-2-(3-hy-droxy-4-meth-oxy-phen-yl)ethen-yl]pyridinium 4-bromo-benzene-sulfonate monohydrate.

Chantrapromma Suchada S Ruanwas Pumsak P Jindawong Boonwasana B Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20131009 Pt 11

In the title hydrated salt, C15H16NO2 (+)·C6H4BrO3S(-)·H2O, the cation exists in an E conformation with respect to the ethenyl bond and is almost planar, with a dihedral angle of 2.62 (12)° between the planes of the pyridinium and benzene rings. The meth-oxy substituent deviates slightly from the plane of its attached benzene ring [Cmeth-yl-O-C-C torsion angle = -11.6 (6)°]. In the crystal, the cations, anion and water mol-ecules are linked together into chains along [010] by O-H⋯O hydrogen bond ...[more]

PMID: 24454073

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