Crystal structure of quinolinium 2-carboxy-6-nitrobenzoate monohydrate

J. Mohana; M. Divya Bharathi; G. Ahila; G. Chakkaravarthi; G. Anbalagan; W. T A Harrison

doi:10.1107/S2056989015006052

Crystal structure of quinolinium 2-carboxy-6-nitrobenzoate monohydrate

J. Mohana, M. Divya Bharathi, G. Ahila, G. Chakkaravarthi^*, G. Anbalagan, W. T A Harrison (Editor)

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

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Abstract

In the anion of the title hydrated molecular salt, C₉H₈N⁺·C₈H₄NO₆^-·H₂O, the protonated carboxyl and nitro groups makes dihedral angles of 27.56 (5) and 6.86 (8)°, respectively, with the attached benzene ring, whereas the deprotonated carboxy group is almost orthogonal to it with a dihedral angle of 80.21 (1)°. In the crystal, the components are linked by O - H⋯O and N - H⋯O hydrogen bonds, generating [001] chains. The packing is consolidated by weak C - H⋯N and C - H⋯O interactions as well as aromatic π-π stacking [centroid-to-centroid distances: 3.7023 (8) & 3.6590 (9)Å] interactions, resulting in a three-dimensional network.

Original language	English
Pages (from-to)	o270-o271
Number of pages	2
Journal	Acta Crystallographica Section E: Structure Reports Online
Volume	71
Issue number	5
Early online date	2 Apr 2015
DOIs	https://doi.org/10.1107/S2056989015006052
Publication status	Published - 1 May 2015

Bibliographical note

Acknowledgements
The authors wish to acknowledge the SAIF, IIT Madras, for the data collection.

Keywords

2-carboxy-6-nitrobenzoate
Crystal structure
Hydrogen bonding
Molecular salt
Quinolinium
π-π stacking interactions

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10.1107/S2056989015006052Licence: CC BY

Crystal structure of quinolinium 2-carboxy-6-nitrobenzoate monohydrate
© 2015 Mohanaet al. Licence: Creative Commons Attribution (CC-BY) https://creativecommons.org/licenses/by/4.0/
Final published version, 355 KBLicence: CC BY

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title = "Crystal structure of quinolinium 2-carboxy-6-nitrobenzoate monohydrate",

abstract = "In the anion of the title hydrated molecular salt, C9H8N+·C8H4NO6-·H2O, the protonated carboxyl and nitro groups makes dihedral angles of 27.56 (5) and 6.86 (8)°, respectively, with the attached benzene ring, whereas the deprotonated carboxy group is almost orthogonal to it with a dihedral angle of 80.21 (1)°. In the crystal, the components are linked by O - H⋯O and N - H⋯O hydrogen bonds, generating [001] chains. The packing is consolidated by weak C - H⋯N and C - H⋯O interactions as well as aromatic π-π stacking [centroid-to-centroid distances: 3.7023 (8) & 3.6590 (9){\AA}] interactions, resulting in a three-dimensional network.",

keywords = "2-carboxy-6-nitrobenzoate, Crystal structure, Hydrogen bonding, Molecular salt, Quinolinium, π-π stacking interactions",

author = "J. Mohana and {Divya Bharathi}, M. and G. Ahila and G. Chakkaravarthi and G. Anbalagan and Harrison, {W. T A}",

note = "Acknowledgements The authors wish to acknowledge the SAIF, IIT Madras, for the data collection.",

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AU - Mohana, J.

AU - Divya Bharathi, M.

AU - Ahila, G.

AU - Chakkaravarthi, G.

AU - Anbalagan, G.

A2 - Harrison, W. T A

N1 - Acknowledgements The authors wish to acknowledge the SAIF, IIT Madras, for the data collection.

PY - 2015/5/1

Y1 - 2015/5/1

N2 - In the anion of the title hydrated molecular salt, C9H8N+·C8H4NO6-·H2O, the protonated carboxyl and nitro groups makes dihedral angles of 27.56 (5) and 6.86 (8)°, respectively, with the attached benzene ring, whereas the deprotonated carboxy group is almost orthogonal to it with a dihedral angle of 80.21 (1)°. In the crystal, the components are linked by O - H⋯O and N - H⋯O hydrogen bonds, generating [001] chains. The packing is consolidated by weak C - H⋯N and C - H⋯O interactions as well as aromatic π-π stacking [centroid-to-centroid distances: 3.7023 (8) & 3.6590 (9)Å] interactions, resulting in a three-dimensional network.

AB - In the anion of the title hydrated molecular salt, C9H8N+·C8H4NO6-·H2O, the protonated carboxyl and nitro groups makes dihedral angles of 27.56 (5) and 6.86 (8)°, respectively, with the attached benzene ring, whereas the deprotonated carboxy group is almost orthogonal to it with a dihedral angle of 80.21 (1)°. In the crystal, the components are linked by O - H⋯O and N - H⋯O hydrogen bonds, generating [001] chains. The packing is consolidated by weak C - H⋯N and C - H⋯O interactions as well as aromatic π-π stacking [centroid-to-centroid distances: 3.7023 (8) & 3.6590 (9)Å] interactions, resulting in a three-dimensional network.

KW - 2-carboxy-6-nitrobenzoate

KW - Crystal structure

KW - Hydrogen bonding

KW - Molecular salt

KW - Quinolinium

KW - π-π stacking interactions

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JF - Acta Crystallographica Section E: Structure Reports Online

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ER -

Crystal structure of quinolinium 2-carboxy-6-nitrobenzoate monohydrate

Abstract

Bibliographical note

Keywords

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