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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...

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Autores principales: Khotchasanthong, Kenika, Jittirattanakun, Siripak, Chainok, Kittipong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
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.
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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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