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2-(4-Bromo­phen­yl)-3,4-dihydro­isoquinolin-2-ium thio­cyanate hemihydrate

In the title hemihydrated salt, C(15)H(13)BrN(+)·NCS(−)·0.5H(2)O, the two benzene rings are aligned at a dihedral angle of 46.9 (1)°. The six-membered heterocycle of the dihydro­isoquinoline unit adopts a half-chair conformation. The water mol­ecule and thio­cyanate ion are linked by O—H⋯N hydrogen...

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Detalles Bibliográficos
Autores principales: Ma, Yanni, Cao, Fangjun, Zhu, Bin, Hu, Weigang, Zhou, Le
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2011
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3201475/
https://www.ncbi.nlm.nih.gov/pubmed/22065793
http://dx.doi.org/10.1107/S1600536811038542
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author Ma, Yanni
Cao, Fangjun
Zhu, Bin
Hu, Weigang
Zhou, Le
author_facet Ma, Yanni
Cao, Fangjun
Zhu, Bin
Hu, Weigang
Zhou, Le
author_sort Ma, Yanni
collection PubMed
description In the title hemihydrated salt, C(15)H(13)BrN(+)·NCS(−)·0.5H(2)O, the two benzene rings are aligned at a dihedral angle of 46.9 (1)°. The six-membered heterocycle of the dihydro­isoquinoline unit adopts a half-chair conformation. The water mol­ecule and thio­cyanate ion are linked by O—H⋯N hydrogen bonds, generating a four-membered ring motif. In addition, C—H⋯O and C—H⋯S inter­actions link the components into a chain along the c axis. π–π inter­actions [centroid–centroid distance = 3.974 (2) Å] link the chains into sheets and further π—π [centroid–centroid distance = 3.746 (2) Å] and C—H⋯π inter­actions give rise to a three-dimensional nework.
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spelling pubmed-32014752011-11-06 2-(4-Bromo­phen­yl)-3,4-dihydro­isoquinolin-2-ium thio­cyanate hemihydrate Ma, Yanni Cao, Fangjun Zhu, Bin Hu, Weigang Zhou, Le Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title hemihydrated salt, C(15)H(13)BrN(+)·NCS(−)·0.5H(2)O, the two benzene rings are aligned at a dihedral angle of 46.9 (1)°. The six-membered heterocycle of the dihydro­isoquinoline unit adopts a half-chair conformation. The water mol­ecule and thio­cyanate ion are linked by O—H⋯N hydrogen bonds, generating a four-membered ring motif. In addition, C—H⋯O and C—H⋯S inter­actions link the components into a chain along the c axis. π–π inter­actions [centroid–centroid distance = 3.974 (2) Å] link the chains into sheets and further π—π [centroid–centroid distance = 3.746 (2) Å] and C—H⋯π inter­actions give rise to a three-dimensional nework. International Union of Crystallography 2011-09-30 /pmc/articles/PMC3201475/ /pubmed/22065793 http://dx.doi.org/10.1107/S1600536811038542 Text en © Ma et al. 2011 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
Ma, Yanni
Cao, Fangjun
Zhu, Bin
Hu, Weigang
Zhou, Le
2-(4-Bromo­phen­yl)-3,4-dihydro­isoquinolin-2-ium thio­cyanate hemihydrate
title 2-(4-Bromo­phen­yl)-3,4-dihydro­isoquinolin-2-ium thio­cyanate hemihydrate
title_full 2-(4-Bromo­phen­yl)-3,4-dihydro­isoquinolin-2-ium thio­cyanate hemihydrate
title_fullStr 2-(4-Bromo­phen­yl)-3,4-dihydro­isoquinolin-2-ium thio­cyanate hemihydrate
title_full_unstemmed 2-(4-Bromo­phen­yl)-3,4-dihydro­isoquinolin-2-ium thio­cyanate hemihydrate
title_short 2-(4-Bromo­phen­yl)-3,4-dihydro­isoquinolin-2-ium thio­cyanate hemihydrate
title_sort 2-(4-bromo­phen­yl)-3,4-dihydro­isoquinolin-2-ium thio­cyanate hemihydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3201475/
https://www.ncbi.nlm.nih.gov/pubmed/22065793
http://dx.doi.org/10.1107/S1600536811038542
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