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The disordered molecular structure of (3aRS,7aRS)-1,3-dinitrosooctahydro-1H-benzimidazole
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SYSNO ASEP 0369370 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title The disordered molecular structure of (3aRS,7aRS)-1,3-dinitrosooctahydro-1H-benzimidazole Author(s) Rivera, A. (CO)
Quiroga, D. (CO)
Ríos-Motta, J. (CO)
Fejfarová, Karla (FZU-D)
Dušek, Michal (FZU-D) RID, ORCID, SAISource Title Acta Crystallographica Section C-Crystal Structure Communications - ISSN 0108-2701
Roč. 67, Part 12 (2011), o505-o508Number of pages 4 s. Language eng - English Country DK - Denmark Keywords crystal structure ; X-ray diffraction ; Jana2006 ; disorder ; cyclic aminals Subject RIV BM - Solid Matter Physics ; Magnetism CEZ AV0Z10100521 - FZU-D (2005-2011) UT WOS 000297580700016 EID SCOPUS 82955239873 DOI 10.1107/S0108270111046397 Annotation 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. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2012
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