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Crystal structure of quinolinium 2-carboxy-6-nitro-benzoate monohydrate.

ABSTRACT: In the anion of the title hydrated mol-ecular 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 carb-oxy 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 inter-actions as well as aromatic ?-? stacking [centroid-to-centroid distances: 3.7023?(8) & 3.6590?(9)Å] inter-actions, resulting in a three-dimensional network.

SUBMITTER: Mohana J

PROVIDER: S-EPMC4420104 | biostudies-literature | 2015 May

REPOSITORIES: biostudies-literature

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Crystal structure of quinolinium 2-carboxy-6-nitro-benzoate monohydrate.

Mohana J J Divya Bharathi M M Ahila G G Chakkaravarthi G G Anbalagan G G

Acta crystallographica. Section E, Crystallographic communications 20150402 Pt 5

In the anion of the title hydrated mol-ecular 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 carb-oxy 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 inter-actions as well as ar ...[more]

PMID: 25995899

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