3,7,11-Tris{4-[(1R,3S,4S)-neomenthyloxy]phenyl}tri[1,2,4]triazolo[4,3-a:4′,3′-c:4′′,3′′-e][1,3,5]triazine–chloroform–ethanol (1/1/1)

3,7,11-Tris{4-[(1R,3S,4S)-neomenthyloxy]phenyl}tri[1,2,4]triazolo[4,3-a:4′,3′-c:4′′,3′′-e][1,3,5]triazine–chloroform–ethanol (1/1/1)

The title compound, C54H69N9O3·CHCl3·C2H5OH, was prepared by a threefold nucleophilic substitution of p-neomenthyloxyphenyltetrazole on cyanuric chloride followed by threefold cycloelimination of nitrogen and ring closure. The central tristriazolotriazine is roughly planar with a m...

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Main Authors: Heiner Detert, Dieter Schollmeyer, Karoline Herget
Format: Article
Language:English
Published: International Union of Crystallography 2013-03-01
Series:Acta Crystallographica Section E
Online Access:http://scripts.iucr.org/cgi-bin/paper?S1600536813003498
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spelling doaj-10037cafa973453d93ccea6f81b64c4b2020-11-25T02:40:10ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682013-03-01693o365o36610.1107/S16005368130034983,7,11-Tris{4-[(1R,3S,4S)-neomenthyloxy]phenyl}tri[1,2,4]triazolo[4,3-a:4′,3′-c:4′′,3′′-e][1,3,5]triazine–chloroform–ethanol (1/1/1)Heiner DetertDieter SchollmeyerKaroline HergetThe title compound, C54H69N9O3·CHCl3·C2H5OH, was prepared by a threefold nucleophilic substitution of p-neomenthyloxyphenyltetrazole on cyanuric chloride followed by threefold cycloelimination of nitrogen and ring closure. The central tristriazolotriazine is roughly planar with a maximum deviation of 0.089 (7) Å but the adjacent benzene rings are twisted out of this plane. N—C—C—C torsion angles of −80.2 (9), 159.3 (7) and 50.6 (10)° destroy the formal C3 symmetry. Cavities are found between the phenoxy residues: one is occupied by a chloroform molecule, another by ethanol forming a hydrogen bond to a triazole ring while two isopropyl groups point into the third void. One methyl group and the chlorofrm molecule are disorderd and were refined using a split model.http://scripts.iucr.org/cgi-bin/paper?S1600536813003498
collection DOAJ
language English
format Article
sources DOAJ
author Heiner Detert
Dieter Schollmeyer
Karoline Herget
spellingShingle Heiner Detert
Dieter Schollmeyer
Karoline Herget
3,7,11-Tris{4-[(1R,3S,4S)-neomenthyloxy]phenyl}tri[1,2,4]triazolo[4,3-a:4′,3′-c:4′′,3′′-e][1,3,5]triazine–chloroform–ethanol (1/1/1)
Acta Crystallographica Section E
author_facet Heiner Detert
Dieter Schollmeyer
Karoline Herget
author_sort Heiner Detert
title 3,7,11-Tris{4-[(1R,3S,4S)-neomenthyloxy]phenyl}tri[1,2,4]triazolo[4,3-a:4′,3′-c:4′′,3′′-e][1,3,5]triazine–chloroform–ethanol (1/1/1)
title_short 3,7,11-Tris{4-[(1R,3S,4S)-neomenthyloxy]phenyl}tri[1,2,4]triazolo[4,3-a:4′,3′-c:4′′,3′′-e][1,3,5]triazine–chloroform–ethanol (1/1/1)
title_full 3,7,11-Tris{4-[(1R,3S,4S)-neomenthyloxy]phenyl}tri[1,2,4]triazolo[4,3-a:4′,3′-c:4′′,3′′-e][1,3,5]triazine–chloroform–ethanol (1/1/1)
title_fullStr 3,7,11-Tris{4-[(1R,3S,4S)-neomenthyloxy]phenyl}tri[1,2,4]triazolo[4,3-a:4′,3′-c:4′′,3′′-e][1,3,5]triazine–chloroform–ethanol (1/1/1)
title_full_unstemmed 3,7,11-Tris{4-[(1R,3S,4S)-neomenthyloxy]phenyl}tri[1,2,4]triazolo[4,3-a:4′,3′-c:4′′,3′′-e][1,3,5]triazine–chloroform–ethanol (1/1/1)
title_sort 3,7,11-tris{4-[(1r,3s,4s)-neomenthyloxy]phenyl}tri[1,2,4]triazolo[4,3-a:4′,3′-c:4′′,3′′-e][1,3,5]triazine–chloroform–ethanol (1/1/1)
publisher International Union of Crystallography
series Acta Crystallographica Section E
issn 1600-5368
publishDate 2013-03-01
description The title compound, C54H69N9O3·CHCl3·C2H5OH, was prepared by a threefold nucleophilic substitution of p-neomenthyloxyphenyltetrazole on cyanuric chloride followed by threefold cycloelimination of nitrogen and ring closure. The central tristriazolotriazine is roughly planar with a maximum deviation of 0.089 (7) Å but the adjacent benzene rings are twisted out of this plane. N—C—C—C torsion angles of −80.2 (9), 159.3 (7) and 50.6 (10)° destroy the formal C3 symmetry. Cavities are found between the phenoxy residues: one is occupied by a chloroform molecule, another by ethanol forming a hydrogen bond to a triazole ring while two isopropyl groups point into the third void. One methyl group and the chlorofrm molecule are disorderd and were refined using a split model.
url http://scripts.iucr.org/cgi-bin/paper?S1600536813003498
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AT dieterschollmeyer 3711tris41r3s4sneomenthyloxyphenyltri124triazolo43a4824238242c482428242382428242e135triazine8211chloroform8211ethanol111
AT karolineherget 3711tris41r3s4sneomenthyloxyphenyltri124triazolo43a4824238242c482428242382428242e135triazine8211chloroform8211ethanol111
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