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

Research output: Contribution to journalArticle

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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 languageEnglish
Pages (from-to)o270-o271
Number of pages2
JournalActa Crystallographica Section E: Structure Reports Online
Volume71
Issue number5
Early online date2 Apr 2015
DOIs
Publication statusPublished - 1 May 2015

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Nitrobenzoates
Dihedral angle
centroids
dihedral angle
Crystal structure
crystal structure
carboxyl group
Benzene
Anions
Hydrogen bonds
Negative ions
Salts
benzene
interactions
hydrogen bonds
anions
salts
Crystals
rings
crystals

Keywords

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

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Materials Science(all)
  • Chemistry(all)

Cite this

Crystal structure of quinolinium 2-carboxy-6-nitrobenzoate monohydrate. / Mohana, J.; Divya Bharathi, M.; Ahila, G.; Chakkaravarthi, G.; Anbalagan, G.; Harrison, W. T A (Editor).

In: Acta Crystallographica Section E: Structure Reports Online, Vol. 71, No. 5, 01.05.2015, p. o270-o271.

Research output: Contribution to journalArticle

Mohana, J. ; Divya Bharathi, M. ; Ahila, G. ; Chakkaravarthi, G. ; Anbalagan, G. ; Harrison, W. T A (Editor). / Crystal structure of quinolinium 2-carboxy-6-nitrobenzoate monohydrate. In: Acta Crystallographica Section E: Structure Reports Online. 2015 ; Vol. 71, No. 5. pp. o270-o271.
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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){\AA}] interactions, resulting in a three-dimensional network.",
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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

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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.

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KW - Hydrogen bonding

KW - Molecular salt

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KW - π-π stacking interactions

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