Crystal structure of 3-bromo-4-dimethylamino-1-methyl-1,2,4-triazol-5(4H)-one

Crystal structure of 3-bromo-4-dimethylamino-1-methyl-1,2,4-triazol-5(4H)-one

The title compound, C5H9BrN4O, was obtained as a minor by-product in the synthesis of 4-dimethylamino-1-methyl-1,2,4-triazolin-5-one. Except for the methyl groups of the 4-dimethylamino moiety, all the non-H atoms lie on a crystallographic mirror plane." In the crystal, the molecules are linked...

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Main Authors: Gerhard Laus, Thomas Gelbrich, Klaus Wurst, Herwig Schottenberger
Format: Article
Language:English
Published: International Union of Crystallography 2015-01-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
crystal structure
1,2,4-triazol-5(4H)-one
Br...O=C interactions
halogen interactions
Online Access:http://scripts.iucr.org/cgi-bin/paper?S205698901402636X
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spelling doaj-76c84801332143ae949fb4e2aa1add9f2020-11-24T23:47:12ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902015-01-01711o23o2310.1107/S205698901402636Xfj2686Crystal structure of 3-bromo-4-dimethylamino-1-methyl-1,2,4-triazol-5(4H)-oneGerhard Laus0Thomas Gelbrich1Klaus Wurst2Herwig Schottenberger3Faculty of Chemistry and Pharmacy, University of Innsbruck, 6020 Innsbruck, AustriaFaculty of Chemistry and Pharmacy, University of Innsbruck, 6020 Innsbruck, AustriaFaculty of Chemistry and Pharmacy, University of Innsbruck, 6020 Innsbruck, AustriaFaculty of Chemistry and Pharmacy, University of Innsbruck, 6020 Innsbruck, AustriaThe title compound, C5H9BrN4O, was obtained as a minor by-product in the synthesis of 4-dimethylamino-1-methyl-1,2,4-triazolin-5-one. Except for the methyl groups of the 4-dimethylamino moiety, all the non-H atoms lie on a crystallographic mirror plane." In the crystal, the molecules are linked by C—Br...O=C interactions [Br...O = 2.877 (2) Å, C—Br...O = 174.6 (1)°] into infinite chains in the c-axis direction.http://scripts.iucr.org/cgi-bin/paper?S205698901402636Xcrystal structure1,2,4-triazol-5(4H)-oneBr...O=C interactionshalogen interactions
collection DOAJ
language English
format Article
sources DOAJ
author Gerhard Laus
Thomas Gelbrich
Klaus Wurst
Herwig Schottenberger
spellingShingle Gerhard Laus
Thomas Gelbrich
Klaus Wurst
Herwig Schottenberger
Crystal structure of 3-bromo-4-dimethylamino-1-methyl-1,2,4-triazol-5(4H)-one
Acta Crystallographica Section E: Crystallographic Communications
crystal structure
1,2,4-triazol-5(4H)-one
Br...O=C interactions
halogen interactions
author_facet Gerhard Laus
Thomas Gelbrich
Klaus Wurst
Herwig Schottenberger
author_sort Gerhard Laus
title Crystal structure of 3-bromo-4-dimethylamino-1-methyl-1,2,4-triazol-5(4H)-one
title_short Crystal structure of 3-bromo-4-dimethylamino-1-methyl-1,2,4-triazol-5(4H)-one
title_full Crystal structure of 3-bromo-4-dimethylamino-1-methyl-1,2,4-triazol-5(4H)-one
title_fullStr Crystal structure of 3-bromo-4-dimethylamino-1-methyl-1,2,4-triazol-5(4H)-one
title_full_unstemmed Crystal structure of 3-bromo-4-dimethylamino-1-methyl-1,2,4-triazol-5(4H)-one
title_sort crystal structure of 3-bromo-4-dimethylamino-1-methyl-1,2,4-triazol-5(4h)-one
publisher International Union of Crystallography
series Acta Crystallographica Section E: Crystallographic Communications
issn 2056-9890
publishDate 2015-01-01
description The title compound, C5H9BrN4O, was obtained as a minor by-product in the synthesis of 4-dimethylamino-1-methyl-1,2,4-triazolin-5-one. Except for the methyl groups of the 4-dimethylamino moiety, all the non-H atoms lie on a crystallographic mirror plane." In the crystal, the molecules are linked by C—Br...O=C interactions [Br...O = 2.877 (2) Å, C—Br...O = 174.6 (1)°] into infinite chains in the c-axis direction.
topic crystal structure
1,2,4-triazol-5(4H)-one
Br...O=C interactions
halogen interactions
url http://scripts.iucr.org/cgi-bin/paper?S205698901402636X
work_keys_str_mv AT gerhardlaus crystalstructureof3bromo4dimethylamino1methyl124triazol54hone
AT thomasgelbrich crystalstructureof3bromo4dimethylamino1methyl124triazol54hone
AT klauswurst crystalstructureof3bromo4dimethylamino1methyl124triazol54hone
AT herwigschottenberger crystalstructureof3bromo4dimethylamino1methyl124triazol54hone
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