Crystal structure of 4-(dimethylamino)-pyridinium 4-aminobenzoate dihydrate

A. Thirunavukkarasu; A. Silambarasan; R M Kumar; P. R. Umarani; G. Chakkaravarthi; W. T A Harrison

doi:10.1107/S2056989014026310

Crystal structure of 4-(dimethylamino)-pyridinium 4-aminobenzoate dihydrate

A. Thirunavukkarasu, A. Silambarasan, R M Kumar, P. R. Umarani^*, G. Chakkaravarthi, W. T A Harrison (Editor)

^*Corresponding author for this work

Chemistry

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Abstract

In the title hydrated molecular salt, C₇H₁₁N₂⁺·C₇H₆NO₂^--2H₂O, the cation is protonated at the pyridine N atom and the dihedral angle between the benzene ring and the CO₂^- group in the anion is 8.5 (2)°. In the crystal, the cation forms an N - H⋯O hydrogen bond to the anion and the anion forms two N - H⋯O hydrogen bonds to adjacent water molecules. Both water molecules form two O - H⋯O hydrogen bonds to carboxylate O atoms. In combination, these hydrogen bonds generate a three-dimensional network and two weak C - H⋯π interactions are also observed.

Original language	English
Pages (from-to)	o26-o27
Number of pages	2
Journal	Acta Crystallographica Section E: Structure Reports Online
Volume	71
Issue number	1
DOIs	https://doi.org/10.1107/S2056989014026310
Publication status	Published - 1 Jan 2015

Bibliographical note

Acknowledgements
The authors thank SAIF, IIT, Madras for thedata collection.

Keywords

4-(dimethylamino)pyridinium
4-amino-benzoate
Crystal structure
Hydrate
Hydrogen bonding

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crystal structure of 4-(dimethylamino)-pyridinium 4-aminobenzoate dihydrateFinal published version, 309 KBLicence: Other

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title = "Crystal structure of 4-(dimethylamino)-pyridinium 4-aminobenzoate dihydrate",

abstract = "In the title hydrated molecular salt, C7H11N2+·C7H6NO2--2H2O, the cation is protonated at the pyridine N atom and the dihedral angle between the benzene ring and the CO2- group in the anion is 8.5 (2)°. In the crystal, the cation forms an N - H⋯O hydrogen bond to the anion and the anion forms two N - H⋯O hydrogen bonds to adjacent water molecules. Both water molecules form two O - H⋯O hydrogen bonds to carboxylate O atoms. In combination, these hydrogen bonds generate a three-dimensional network and two weak C - H⋯π interactions are also observed.",

keywords = "4-(dimethylamino)pyridinium, 4-amino-benzoate, Crystal structure, Hydrate, Hydrogen bonding",

author = "A. Thirunavukkarasu and A. Silambarasan and Kumar, {R M} and Umarani, {P. R.} and G. Chakkaravarthi and Harrison, {W. T A}",

note = "Acknowledgements The authors thank SAIF, IIT, Madras for thedata collection.",

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T1 - Crystal structure of 4-(dimethylamino)-pyridinium 4-aminobenzoate dihydrate

AU - Thirunavukkarasu, A.

AU - Silambarasan, A.

AU - Kumar, R M

AU - Umarani, P. R.

AU - Chakkaravarthi, G.

A2 - Harrison, W. T A

N1 - Acknowledgements The authors thank SAIF, IIT, Madras for thedata collection.

PY - 2015/1/1

Y1 - 2015/1/1

N2 - In the title hydrated molecular salt, C7H11N2+·C7H6NO2--2H2O, the cation is protonated at the pyridine N atom and the dihedral angle between the benzene ring and the CO2- group in the anion is 8.5 (2)°. In the crystal, the cation forms an N - H⋯O hydrogen bond to the anion and the anion forms two N - H⋯O hydrogen bonds to adjacent water molecules. Both water molecules form two O - H⋯O hydrogen bonds to carboxylate O atoms. In combination, these hydrogen bonds generate a three-dimensional network and two weak C - H⋯π interactions are also observed.

AB - In the title hydrated molecular salt, C7H11N2+·C7H6NO2--2H2O, the cation is protonated at the pyridine N atom and the dihedral angle between the benzene ring and the CO2- group in the anion is 8.5 (2)°. In the crystal, the cation forms an N - H⋯O hydrogen bond to the anion and the anion forms two N - H⋯O hydrogen bonds to adjacent water molecules. Both water molecules form two O - H⋯O hydrogen bonds to carboxylate O atoms. In combination, these hydrogen bonds generate a three-dimensional network and two weak C - H⋯π interactions are also observed.

KW - 4-(dimethylamino)pyridinium

KW - 4-amino-benzoate

KW - Crystal structure

KW - Hydrate

KW - Hydrogen bonding

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SP - o26-o27

JO - Acta Crystallographica Section E: Structure Reports Online

JF - Acta Crystallographica Section E: Structure Reports Online

IS - 1

ER -

Crystal structure of 4-(dimethylamino)-pyridinium 4-aminobenzoate dihydrate

Abstract

Bibliographical note

Keywords

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