Publication Date:
2014-12-14
Description:
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.
Keywords:
crystal structure1,2,4-triazepin-8(9H)-onepharmacological and biological activitieshydrogen bonding
Electronic ISSN:
1600-5368
Topics:
Chemistry and Pharmacology
,
Geosciences