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S-5-Amino-2-(dimethyl­ammonio)phenyl sulfothio­ate

The title compound, C(8)H(12)N(2)O(3)S(2), has been isolated as a by-product in the synthesis of methyl­ene blue dye. The compound crystallizes with four independent mol­ecules in the unit cell (Z′= 4). The zwitterionic form of the mol­ecule was established on the basis of the hydrogen atom located...

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Detalles Bibliográficos
Autores principales: Pavlović, Gordana, Racané, Livio, Tralić-Kulenović, Vesna
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2009
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2969519/
https://www.ncbi.nlm.nih.gov/pubmed/21583128
http://dx.doi.org/10.1107/S1600536809016912
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author Pavlović, Gordana
Racané, Livio
Tralić-Kulenović, Vesna
author_facet Pavlović, Gordana
Racané, Livio
Tralić-Kulenović, Vesna
author_sort Pavlović, Gordana
collection PubMed
description The title compound, C(8)H(12)N(2)O(3)S(2), has been isolated as a by-product in the synthesis of methyl­ene blue dye. The compound crystallizes with four independent mol­ecules in the unit cell (Z′= 4). The zwitterionic form of the mol­ecule was established on the basis of the hydrogen atom located at the dimethyl­amino group. The crystal structure is dominated by inter­molecular hydrogen bonds of the N—H⋯O type formed between amino and ammonio N—H groups and O atoms from the sulfothio­ate group. There are in addition two weak inter­molecular N—H⋯N inter­actions and some non-conventional C—H⋯O hydrogen bonds.
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spelling pubmed-29695192010-12-30 S-5-Amino-2-(dimethyl­ammonio)phenyl sulfothio­ate Pavlović, Gordana Racané, Livio Tralić-Kulenović, Vesna Acta Crystallogr Sect E Struct Rep Online Organic Papers The title compound, C(8)H(12)N(2)O(3)S(2), has been isolated as a by-product in the synthesis of methyl­ene blue dye. The compound crystallizes with four independent mol­ecules in the unit cell (Z′= 4). The zwitterionic form of the mol­ecule was established on the basis of the hydrogen atom located at the dimethyl­amino group. The crystal structure is dominated by inter­molecular hydrogen bonds of the N—H⋯O type formed between amino and ammonio N—H groups and O atoms from the sulfothio­ate group. There are in addition two weak inter­molecular N—H⋯N inter­actions and some non-conventional C—H⋯O hydrogen bonds. International Union of Crystallography 2009-05-14 /pmc/articles/PMC2969519/ /pubmed/21583128 http://dx.doi.org/10.1107/S1600536809016912 Text en © Pavlović et al. 2009 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Organic Papers
Pavlović, Gordana
Racané, Livio
Tralić-Kulenović, Vesna
S-5-Amino-2-(dimethyl­ammonio)phenyl sulfothio­ate
title S-5-Amino-2-(dimethyl­ammonio)phenyl sulfothio­ate
title_full S-5-Amino-2-(dimethyl­ammonio)phenyl sulfothio­ate
title_fullStr S-5-Amino-2-(dimethyl­ammonio)phenyl sulfothio­ate
title_full_unstemmed S-5-Amino-2-(dimethyl­ammonio)phenyl sulfothio­ate
title_short S-5-Amino-2-(dimethyl­ammonio)phenyl sulfothio­ate
title_sort s-5-amino-2-(dimethyl­ammonio)phenyl sulfothio­ate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2969519/
https://www.ncbi.nlm.nih.gov/pubmed/21583128
http://dx.doi.org/10.1107/S1600536809016912
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