3,5-Dimethyl-1,3,5-oxadiazane-2,4,6-trione: short intermolecular contacts determining the crystal packing.
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.
Geith
Janna
J
Department Chemie und Pharmazie, Ludwig-Maximilians Universität, Butenandtstrasse 5-13 (Haus D), D-81377 München, Germany.
Klapötke
Thomas M
TM
Mayer
Peter
P
Schulz
Axel
A
Weigand
Jan J
JJ