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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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2011
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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. |
format | Online Article Text |
id | pubmed-3201475 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2011 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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