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(E)-2-[4-(Dimethyl-amino)styr-yl]-1-methyl-quinolinium 4-methoxy-benzene-sulfonate monohydrate.

ABSTRACT: In the title compound, C(20)H(21)N(2) (+)·C(7)H(7)O(4)S(-)·H(2)O, the cation is nearly planar and exists in the E configuration. The cations and anions form individual chains along the b axis and are inter-connected by weak C-H?O inter-actions. The 4-methoxy-benzensulfonate anions are linked to water mol-ecules through O-H?O hydrogen bonds, forming a three-dimensional network. The crystal structure is further stabilized by a C-H?? inter-action involving the methoxy-phenyl ring. The sulfonate anion is also involved in a weak intra-molecular C-H?O inter-action which generates an S(5) ring motif.

SUBMITTER: Kobkeatthawin T

PROVIDER: S-EPMC2960777 | biostudies-literature | 2008 Feb

REPOSITORIES: biostudies-literature

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(E)-2-[4-(Dimethyl-amino)styr-yl]-1-methyl-quinolinium 4-methoxy-benzene-sulfonate monohydrate.

Kobkeatthawin Thawanrat T Ruanwas Pumsak P Chantrapromma Suchada S Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20080229 Pt 3

In the title compound, C(20)H(21)N(2) (+)·C(7)H(7)O(4)S(-)·H(2)O, the cation is nearly planar and exists in the E configuration. The cations and anions form individual chains along the b axis and are inter-connected by weak C-H⋯O inter-actions. The 4-methoxy-benzensulfonate anions are linked to water mol-ecules through O-H⋯O hydrogen bonds, forming a three-dimensional network. The crystal structure is further stabilized by a C-H⋯π inter-action involving the methoxy-phenyl ring. The sulfonate ani ...[more]

PMID: 21201973

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(E)-2-[4-(Dimethyl-amino)styr-yl]-1-methyl-quinolinium 4-methyl-benzene-sulfonate monohydrate.

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(E)-2-[4-(Diethyl-amino)-styr-yl]-1-methyl-pyridinium 4-meth-oxy-benzene-sulfonate monohydrate.

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Project description:The asymmetric unit of the title compound, C(18)H(23)N(2) (+)·C(6)H(5)O(3)S(-)·H(2)O, comprises a 2-[4-(diethyl-amino)-styr-yl]-1-methyl-pyridinium cation, a benzene-sulfonate anion and a solvent water mol-ecule. One ethyl substituent of the diethyl-amino group of the cation is disordered over two positions in a 0.73789 (9):0.26211 (9) ratio. The cation exists in the E configuration with respect to the C=C bond and the π-conjugated system is essentially planar with a dihedral angle of 0.82 (10)° between the pyridinium and benzene rings. The cation and anion are almost orthogonal with a dihedral angle of 86.71 (10)° between the π-conjugated system of the cation and benzene ring of the anion. In the crystal, mol-ecules are arranged into chains along [001] and adjacent chains are linked by weak C-H⋯O inter-actions. The crystal is further stablilized by O-H⋯O hydrogen bonds and weak C-H⋯π inter-actions.

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