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

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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.


Original languageEnglish
JournalActa Crystallographica ; Section C, Crystal Structure Communications
Publication statusPublished - 2005

External IDs

WOS 000232353700023
Scopus 30744443865


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