5-Benzyl-2-phenyl-6,8-dihydro-5H-1,2,4-triazolo[3,4-c][1,4]oxazin-2-ium hexa­fluoridophosphate

The title compound, C(18)H(18)N(3)O(+)·PF(6) (−), is a chiral bicyclic 1,2,4-triazolium salt which contains four rings, viz. a triazolium, a morpholine and two phenyl rings. Analysis of bond lengths shows that the N—CH—N group in the triazolium ring conforms to a typical three-center/four-electron b...

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Detalles Bibliográficos
Autores principales: Huang, Yumin, Wei, Siping, Wang, Zhen, Mao, Zhihua, Su, Xiaoyu
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2009
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2969544/
https://www.ncbi.nlm.nih.gov/pubmed/21583182
http://dx.doi.org/10.1107/S1600536809018005
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author Huang, Yumin
Wei, Siping
Wang, Zhen
Mao, Zhihua
Su, Xiaoyu
author_facet Huang, Yumin
Wei, Siping
Wang, Zhen
Mao, Zhihua
Su, Xiaoyu
author_sort Huang, Yumin
collection PubMed
description The title compound, C(18)H(18)N(3)O(+)·PF(6) (−), is a chiral bicyclic 1,2,4-triazolium salt which contains four rings, viz. a triazolium, a morpholine and two phenyl rings. Analysis of bond lengths shows that the N—CH—N group in the triazolium ring conforms to a typical three-center/four-electron bond (also known as the Pimentel–Rundle three-center model). The structure is completed by a disordered PF(6) (−) counter-ion [occupancies of F atoms 0.678 (8):0.322 (8)], which inter­acts with the main mol­ecule through weak inter­molecular P—F⋯π inter­actions.
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spelling pubmed-29695442010-12-30 5-Benzyl-2-phenyl-6,8-dihydro-5H-1,2,4-triazolo[3,4-c][1,4]oxazin-2-ium hexa­fluoridophosphate Huang, Yumin Wei, Siping Wang, Zhen Mao, Zhihua Su, Xiaoyu Acta Crystallogr Sect E Struct Rep Online Organic Papers The title compound, C(18)H(18)N(3)O(+)·PF(6) (−), is a chiral bicyclic 1,2,4-triazolium salt which contains four rings, viz. a triazolium, a morpholine and two phenyl rings. Analysis of bond lengths shows that the N—CH—N group in the triazolium ring conforms to a typical three-center/four-electron bond (also known as the Pimentel–Rundle three-center model). The structure is completed by a disordered PF(6) (−) counter-ion [occupancies of F atoms 0.678 (8):0.322 (8)], which inter­acts with the main mol­ecule through weak inter­molecular P—F⋯π inter­actions. International Union of Crystallography 2009-05-20 /pmc/articles/PMC2969544/ /pubmed/21583182 http://dx.doi.org/10.1107/S1600536809018005 Text en © Huang et al. 2009 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
Huang, Yumin
Wei, Siping
Wang, Zhen
Mao, Zhihua
Su, Xiaoyu
5-Benzyl-2-phenyl-6,8-dihydro-5H-1,2,4-triazolo[3,4-c][1,4]oxazin-2-ium hexa­fluoridophosphate
title 5-Benzyl-2-phenyl-6,8-dihydro-5H-1,2,4-triazolo[3,4-c][1,4]oxazin-2-ium hexa­fluoridophosphate
title_full 5-Benzyl-2-phenyl-6,8-dihydro-5H-1,2,4-triazolo[3,4-c][1,4]oxazin-2-ium hexa­fluoridophosphate
title_fullStr 5-Benzyl-2-phenyl-6,8-dihydro-5H-1,2,4-triazolo[3,4-c][1,4]oxazin-2-ium hexa­fluoridophosphate
title_full_unstemmed 5-Benzyl-2-phenyl-6,8-dihydro-5H-1,2,4-triazolo[3,4-c][1,4]oxazin-2-ium hexa­fluoridophosphate
title_short 5-Benzyl-2-phenyl-6,8-dihydro-5H-1,2,4-triazolo[3,4-c][1,4]oxazin-2-ium hexa­fluoridophosphate
title_sort 5-benzyl-2-phenyl-6,8-dihydro-5h-1,2,4-triazolo[3,4-c][1,4]oxazin-2-ium hexa­fluoridophosphate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2969544/
https://www.ncbi.nlm.nih.gov/pubmed/21583182
http://dx.doi.org/10.1107/S1600536809018005
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AT suxiaoyu 5benzyl2phenyl68dihydro5h124triazolo34c14oxazin2iumhexafluoridophosphate

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