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Crystal structure of 3,14-diethyl-2,13-di­aza-6,17-diazo­niatri­cyclo­[16.4.0.0(7,12)]docosane dinitrate dihydrate from synchrotron X-ray data

The crystal structure of title salt, C(22)H(46)N(4) (2+)·2NO(3) (−)·2H(2)O, has been determined using synchrotron radiation at 220 K. The structure determination reveals that protonation has occurred at diagonally opposite amine N atoms. The asymmetric unit contains half a centrosymmetric dication,...

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Autores principales: Moon, Dohyun, Jeon, Sunghwan, Ryoo, Keon Sang, Choi, Jong-Ha
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6658972/
https://www.ncbi.nlm.nih.gov/pubmed/31391995
http://dx.doi.org/10.1107/S2056989019007655
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author Moon, Dohyun
Jeon, Sunghwan
Ryoo, Keon Sang
Choi, Jong-Ha
author_facet Moon, Dohyun
Jeon, Sunghwan
Ryoo, Keon Sang
Choi, Jong-Ha
author_sort Moon, Dohyun
collection PubMed
description The crystal structure of title salt, C(22)H(46)N(4) (2+)·2NO(3) (−)·2H(2)O, has been determined using synchrotron radiation at 220 K. The structure determination reveals that protonation has occurred at diagonally opposite amine N atoms. The asymmetric unit contains half a centrosymmetric dication, one nitrate anion and one water mol­ecule. The mol­ecular dication, C(22)H(46)N(4) (2+), together with the nitrate anion and hydrate water mol­ecule are involved in an extensive range of hydrogen bonds. The mol­ecule is stabilized, as is the conformation of the dication, by forming inter­molecular N—H⋯O, O—H⋯O, together with intra­molecular N—H⋯N hydrogen bonds.
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spelling pubmed-66589722019-08-07 Crystal structure of 3,14-diethyl-2,13-di­aza-6,17-diazo­niatri­cyclo­[16.4.0.0(7,12)]docosane dinitrate dihydrate from synchrotron X-ray data Moon, Dohyun Jeon, Sunghwan Ryoo, Keon Sang Choi, Jong-Ha Acta Crystallogr E Crystallogr Commun Research Communications The crystal structure of title salt, C(22)H(46)N(4) (2+)·2NO(3) (−)·2H(2)O, has been determined using synchrotron radiation at 220 K. The structure determination reveals that protonation has occurred at diagonally opposite amine N atoms. The asymmetric unit contains half a centrosymmetric dication, one nitrate anion and one water mol­ecule. The mol­ecular dication, C(22)H(46)N(4) (2+), together with the nitrate anion and hydrate water mol­ecule are involved in an extensive range of hydrogen bonds. The mol­ecule is stabilized, as is the conformation of the dication, by forming inter­molecular N—H⋯O, O—H⋯O, together with intra­molecular N—H⋯N hydrogen bonds. International Union of Crystallography 2019-05-31 /pmc/articles/PMC6658972/ /pubmed/31391995 http://dx.doi.org/10.1107/S2056989019007655 Text en © Moon et al. 2019 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
Moon, Dohyun
Jeon, Sunghwan
Ryoo, Keon Sang
Choi, Jong-Ha
Crystal structure of 3,14-diethyl-2,13-di­aza-6,17-diazo­niatri­cyclo­[16.4.0.0(7,12)]docosane dinitrate dihydrate from synchrotron X-ray data
title Crystal structure of 3,14-diethyl-2,13-di­aza-6,17-diazo­niatri­cyclo­[16.4.0.0(7,12)]docosane dinitrate dihydrate from synchrotron X-ray data
title_full Crystal structure of 3,14-diethyl-2,13-di­aza-6,17-diazo­niatri­cyclo­[16.4.0.0(7,12)]docosane dinitrate dihydrate from synchrotron X-ray data
title_fullStr Crystal structure of 3,14-diethyl-2,13-di­aza-6,17-diazo­niatri­cyclo­[16.4.0.0(7,12)]docosane dinitrate dihydrate from synchrotron X-ray data
title_full_unstemmed Crystal structure of 3,14-diethyl-2,13-di­aza-6,17-diazo­niatri­cyclo­[16.4.0.0(7,12)]docosane dinitrate dihydrate from synchrotron X-ray data
title_short Crystal structure of 3,14-diethyl-2,13-di­aza-6,17-diazo­niatri­cyclo­[16.4.0.0(7,12)]docosane dinitrate dihydrate from synchrotron X-ray data
title_sort crystal structure of 3,14-diethyl-2,13-di­aza-6,17-diazo­niatri­cyclo­[16.4.0.0(7,12)]docosane dinitrate dihydrate from synchrotron x-ray data
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6658972/
https://www.ncbi.nlm.nih.gov/pubmed/31391995
http://dx.doi.org/10.1107/S2056989019007655
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