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Updated: Jun 12, 2026

Preparation of Contiguous Bisaziridines for Regioselective Ring-Opening Reactions
Published on: July 28, 2022
5-(3,4-Dimethoxybenzyl)-7-isopropyl-1,3,5-triazepane-2,6-dione acetonitrile solvate refined using a multipolar atom
Krzysztof Ejsmont1, Joel Boeglin, Claude Didierjean
1Faculty of Chemistry, University of Opole, Oleska 48, 45-052 Opole, Poland.
Abstract:
The crystal structure of the title compound, C(16)H(23)N(3)O(4).CH(3)CN, was refined using a multipolar atom model transferred from an experimental electron-density database. The refinement showed some improvement in crystallographic statistical indices compared with the independent atom model. The triazepane ring adopts a twist-boat conformation. In the crystal structure, the molecule forms intermolecular contacts with 14 different neighbours. There are two N-H...O and one C-H...O intermolecular hydrogen bond.
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