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

ABSTRACT: In the mol-ecule 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 mol-ecule lying on a twofold axis with an occupancy factor of 0.4.

SUBMITTER: Harmaoui A

PROVIDER: S-EPMC4331897 | biostudies-other | 2015 Jan

REPOSITORIES: biostudies-other

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

Harmaoui Abdellah A Bouhfid Rachid R Essassi El Mokhtar el M Saadi Mohamed M El Ammari Lahcen L

Acta crystallographica. Section E, Crystallographic communications 20150101 Pt 1

In the mol-ecule 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 mol-ecule lying on a twofold axis with an ...[more]

PMID: 25705477

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