The disordered molecular structure of (3aRS,7aRS)-1,3-dinitrosooctahydro-1H-benzimidazole

0369370 - FZÚ 2012 RIV DK eng J - Journal Article
Rivera, A. - Quiroga, D. - Ríos-Motta, J. - Fejfarová, Karla - Dušek, Michal
The disordered molecular structure of (3aRS,7aRS)-1,3-dinitrosooctahydro-1H-benzimidazole.
Acta Crystallographica Section C-Crystal Structure Communications. Roč. 67, Part 12 (2011), o505-o508. ISSN 0108-2701
Grant - others:AV ČR(CZ) AP0701
Program: Akademická prémie - Praemium Academiae
Institutional research plan: CEZ:AV0Z10100521
Keywords : crystal structure * X-ray diffraction * Jana2006 * disorder * cyclic aminals
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 0.518, year: 2011

The title compound, C7H12N4O2, was obtained by nitrosation of the aminal cage (2R,7R,11S,16S)-1,8,10,17-tetraazapentacyclo[8.8.1.18,17.02,7.011,16]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 betwen en 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.
Permanent Link: http://hdl.handle.net/11104/0203451