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S-5-Amino-2-(dimethyl-ammonio)phenyl sulfothio-ate.

ABSTRACT: The title compound, C(8)H(12)N(2)O(3)S(2), has been isolated as a by-product in the synthesis of methyl-ene blue dye. The compound crystallizes with four independent mol-ecules in the unit cell (Z'= 4). The zwitterionic form of the mol-ecule was established on the basis of the hydrogen atom located at the dimethyl-amino group. The crystal structure is dominated by inter-molecular hydrogen bonds of the N-H?O type formed between amino and ammonio N-H groups and O atoms from the sulfothio-ate group. There are in addition two weak inter-molecular N-H?N inter-actions and some non-conventional C-H?O hydrogen bonds.

SUBMITTER: Pavlovic G

PROVIDER: S-EPMC2969519 | biostudies-other | 2009

REPOSITORIES: biostudies-other

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S-5-Amino-2-(dimethyl-ammonio)phenyl sulfothio-ate.

Pavlović Gordana G Racané Livio L Tralić-Kulenović Vesna V

Acta crystallographica. Section E, Structure reports online 20090514 Pt 6

The title compound, C(8)H(12)N(2)O(3)S(2), has been isolated as a by-product in the synthesis of methyl-ene blue dye. The compound crystallizes with four independent mol-ecules in the unit cell (Z'= 4). The zwitterionic form of the mol-ecule was established on the basis of the hydrogen atom located at the dimethyl-amino group. The crystal structure is dominated by inter-molecular hydrogen bonds of the N-H⋯O type formed between amino and ammonio N-H groups and O atoms from the sulfothio-ate group ...[more]

PMID: 21583128

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