Crystal structure of 6,9-dimethyl-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazepin-8(9H)-one 0.40-hydrate.

Abdellah Harmaoui,Rachid Bouhfid,Mohamed Saadi,El Mokhtar Essassi,Lahcen El Ammari

doi:10.1107/s2056989014025687

Abstract

In the molecule of the title compound, C7H9N5O·0.40H2O, the seven-membered heterocyclic ring exhibits a boat conformation, whereas the five-membered triazole ring is almost planar (r.m.s. deviation = 0.005 Å). In the crystal, centrosymmetric dimers are linked by pairs of C—H⋯O hydrogen bonds into dimers, which are further connected via O—H⋯N and C—H⋯N hydrogen bonds, forming a three-dimensional network. The structure contains a partially occupied water molecule lying on a twofold axis with an occupancy factor of 0.4.

Highlights

Abdellah Harmaoui,a* Rachid Bouhfid,b El Mokhtar Essassi,a,b Mohamed Saadic and Lahcen El Ammaric aLaboratoire de Chimie Organique Heterocyclique URAC 21, Pole de Competences Pharmacochimie, Av. Ibn Battouta, BP 1014, Facultedes Sciences, Universite Mohammed V, Rabat, Morocco, bMoroccan Foundation for Advanced Science, Innovation and Research (MASCIR), Rabat, Morocco, and cLaboratoire de Chimie du Solide Appliquee, Facultedes Sciences, Universite Mohammed V, Avenue Ibn Battouta, BP 1014, Rabat, Morocco
In the molecule of the title compound, C7H9N5OÁ0.40H2O, the seven-membered heterocyclic ring exhibits a boat conformation, whereas the five-membered triazole ring is almost planar (r.m.s. deviation = 0.005 A )
Centrosymmetric dimers are linked by pairs of C—HÁ Á ÁO hydrogen bonds into dimers, which are further connected via O—HÁ Á ÁN and C— HÁ Á ÁN hydrogen bonds, forming a three-dimensional network

Summary

Introduction

Abdellah Harmaoui,a* Rachid Bouhfid,b El Mokhtar Essassi,a,b Mohamed Saadic and Lahcen El Ammaric aLaboratoire de Chimie Organique Heterocyclique URAC 21, Pole de Competences Pharmacochimie, Av. Ibn Battouta, BP 1014, Facultedes Sciences, Universite Mohammed V, Rabat, Morocco, bMoroccan Foundation for Advanced Science, Innovation and Research (MASCIR), Rabat, Morocco, and cLaboratoire de Chimie du Solide Appliquee, Facultedes Sciences, Universite Mohammed V, Avenue Ibn Battouta, BP 1014, Rabat, Morocco. Received 16 November 2014; accepted 24 November 2014 In the molecule of the title compound, C7H9N5OÁ0.40H2O, the seven-membered heterocyclic ring exhibits a boat conformation, whereas the five-membered triazole ring is almost planar (r.m.s. deviation = 0.005 A ).

Objectives

Results

Conclusion