The disordered molecular structure of (3a RS,7a RS)-1,3-dinitrosooctahydro-1 H-benzimidazole.

The title compound, C₇H₁₂N₄O₂, was obtained by nitrosation of the aminal cage (2 R,7 R,11 S,16 S)-1,8,10,17-tetraazapentacyclo[8.8.1.1^8,17.0^2,7.0^11,16]icosane. The crystal structure is a racemic mixture of RR and SS enantiomers. The asymmetric unit contains two crystallographically independent half-molecules, one having two partially occupied conformers with refined occupancy factors of 0.747 (3) and 0.253 (3). The molecules sit across twofold axes. The unique molecules each form chains parallel to [001], with molecules connected by intermolecular C-H...O hydrogen bonds. The bonding between adjacent chains is weak. The analysis of eight different crystals confirmed the presence of disordered and nondisordered molecules in the same structure as a regular feature. [ABSTRACT FROM AUTHOR]