3,5-Dimethyl-1,3,5-oxadiazane-2,4,6-trione: short intermolecular contacts determining the crystal packing

Publikation: Beitrag in FachzeitschriftForschungsartikelBeigetragenBegutachtung

Abstract

In the title compound, C5H6N2O4, the mol­ecules lie across a crystallographic mirror plane. The compound lacks traditional hydrogen-bond donors, and hence crystals are held together by unusual C=O...O, O...C and weak C-H...O interactions, forming layers. Adjacent layers are arranged in an antiparallel manner, yielding an ABA layer sequence. The intermolecular contacts are quite short; a topological analysis of charge density based on density-functional-theory calculations was used for consideration of these short contacts and indicated a strong attractive bonding closed-shell interaction between these atoms in the crystal structure.

Details

OriginalspracheEnglisch
FachzeitschriftActa Crystallographica ; Section C, Crystal Structure Communications
Jahrgang2005
PublikationsstatusVeröffentlicht - 2005
Peer-Review-StatusJa

Externe IDs

WOS 000232353700023
Scopus 30744443865

Schlagworte

Bibliotheksschlagworte