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4-Nitro-anilinium 3-carb-oxy-4-hy-droxy-benzene-sulfonate monohydrate.

ABSTRACT: In the title hydrated salt, C6H7N2O2 (+)·C7H5O6S(-)·H2O, the benzene ring of the cation makes a dihedral angle of 1.32?(19)° with the attached nitro group. In the anion, an intra-molecular O-H?O hydrogen bond with an S(6) ring motif is formed between the carb-oxyl and hy-droxy groups; the dihedral angle between the carb-oxyl group and the benzene ring is 8.76?(8)°. The crystal structure exhibits inter-molecular N-H?O, O-H?O, C-H?O, and ?-? [centroid-centroid distances = 3.6634?(9) and 3.7426?(9)?Å] inter-actions to form a three-dimensional network.

SUBMITTER: Sivakumar PK

PROVIDER: S-EPMC3884284 | biostudies-other | 2013 Oct

REPOSITORIES: biostudies-other

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4-Nitro-anilinium 3-carb-oxy-4-hy-droxy-benzene-sulfonate monohydrate.

Sivakumar P K PK Kumar M Krishna MK Chakkaravarthi G G Kumar R Mohan RM Kanagadurai R R

Acta crystallographica. Section E, Structure reports online 20131005 Pt 11

In the title hydrated salt, C6H7N2O2 (+)·C7H5O6S(-)·H2O, the benzene ring of the cation makes a dihedral angle of 1.32 (19)° with the attached nitro group. In the anion, an intra-molecular O-H⋯O hydrogen bond with an S(6) ring motif is formed between the carb-oxyl and hy-droxy groups; the dihedral angle between the carb-oxyl group and the benzene ring is 8.76 (8)°. The crystal structure exhibits inter-molecular N-H⋯O, O-H⋯O, C-H⋯O, and π-π [centroid-centroid distances = 3.6634 (9) and 3.7426 (9) ...[more]

PMID: 24454060

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