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Crystal structure and Hirshfeld surface analysis of 3,6-bis(pyrimidin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine dihydrate
In the title compound, C(10)H(8)N(8)·2H(2)O or H(2)bmtz·2H(2)O [bmtz = 3,6-bis(2′-pyrimidyl)-1,2,4,5-tetrazine], the asymmetric unit consists of one-half molecule of H(2)bmtz and one water molecule, the whole H(2)bmtz molecule being generated by a crystallographic twofold rotation axis passing...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7133042/ https://www.ncbi.nlm.nih.gov/pubmed/32280486 http://dx.doi.org/10.1107/S2056989020002765 |
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author | Khotchasanthong, Kenika Jittirattanakun, Siripak Chainok, Kittipong |
author_facet | Khotchasanthong, Kenika Jittirattanakun, Siripak Chainok, Kittipong |
author_sort | Khotchasanthong, Kenika |
collection | PubMed |
description | In the title compound, C(10)H(8)N(8)·2H(2)O or H(2)bmtz·2H(2)O [bmtz = 3,6-bis(2′-pyrimidyl)-1,2,4,5-tetrazine], the asymmetric unit consists of one-half molecule of H(2)bmtz and one water molecule, the whole H(2)bmtz molecule being generated by a crystallographic twofold rotation axis passing through the middle point of the 1,4-dihydro-1,2,4,5-tetrazine moiety. In the crystal, N—H⋯O, N—H⋯N, O—H⋯O hydrogen bonds and aromatic π–π stacking interactions link the components into a three-dimensional supramolecular network. Hirshfeld surface analysis was used to further investigate the intermolecular interactions in the crystal structure. |
format | Online Article Text |
id | pubmed-7133042 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-71330422020-04-10 Crystal structure and Hirshfeld surface analysis of 3,6-bis(pyrimidin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine dihydrate Khotchasanthong, Kenika Jittirattanakun, Siripak Chainok, Kittipong Acta Crystallogr E Crystallogr Commun Research Communications In the title compound, C(10)H(8)N(8)·2H(2)O or H(2)bmtz·2H(2)O [bmtz = 3,6-bis(2′-pyrimidyl)-1,2,4,5-tetrazine], the asymmetric unit consists of one-half molecule of H(2)bmtz and one water molecule, the whole H(2)bmtz molecule being generated by a crystallographic twofold rotation axis passing through the middle point of the 1,4-dihydro-1,2,4,5-tetrazine moiety. In the crystal, N—H⋯O, N—H⋯N, O—H⋯O hydrogen bonds and aromatic π–π stacking interactions link the components into a three-dimensional supramolecular network. Hirshfeld surface analysis was used to further investigate the intermolecular interactions in the crystal structure. International Union of Crystallography 2020-03-03 /pmc/articles/PMC7133042/ /pubmed/32280486 http://dx.doi.org/10.1107/S2056989020002765 Text en © Khotchasanthong et al. 2020 http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/4.0/ |
spellingShingle | Research Communications Khotchasanthong, Kenika Jittirattanakun, Siripak Chainok, Kittipong Crystal structure and Hirshfeld surface analysis of 3,6-bis(pyrimidin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine dihydrate |
title | Crystal structure and Hirshfeld surface analysis of 3,6-bis(pyrimidin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine dihydrate |
title_full | Crystal structure and Hirshfeld surface analysis of 3,6-bis(pyrimidin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine dihydrate |
title_fullStr | Crystal structure and Hirshfeld surface analysis of 3,6-bis(pyrimidin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine dihydrate |
title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of 3,6-bis(pyrimidin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine dihydrate |
title_short | Crystal structure and Hirshfeld surface analysis of 3,6-bis(pyrimidin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine dihydrate |
title_sort | crystal structure and hirshfeld surface analysis of 3,6-bis(pyrimidin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine dihydrate |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7133042/ https://www.ncbi.nlm.nih.gov/pubmed/32280486 http://dx.doi.org/10.1107/S2056989020002765 |
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