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

ABSTRACT: 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 inter-acts with the main mol-ecule through weak inter-molecular P-F?? inter-actions.

SUBMITTER: Huang Y

PROVIDER: S-EPMC2969544 | biostudies-literature | 2009 May

REPOSITORIES: biostudies-literature

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

Huang Yumin Y Wei Siping S Wang Zhen Z Mao Zhihua Z Su Xiaoyu X

Acta crystallographica. Section E, Structure reports online 20090520 Pt 6

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 inter-acts with the mai ...[more]

PMID: 21583182

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