The disordered molecular structure of (3aRS,7aRS)-1,3-dinitrosooctahydro-1H-benzimidazole
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F11%3A00369370" target="_blank" >RIV/68378271:_____/11:00369370 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1107/S0108270111046397" target="_blank" >http://dx.doi.org/10.1107/S0108270111046397</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1107/S0108270111046397" target="_blank" >10.1107/S0108270111046397</a>
Alternative languages
Result language
angličtina
Original language name
The disordered molecular structure of (3aRS,7aRS)-1,3-dinitrosooctahydro-1H-benzimidazole
Original language description
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 containstwo 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 regularfeature.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Result continuities
Project
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Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Acta Crystallographica. C - Crystal Structure Communications
ISSN
0108-2701
e-ISSN
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Volume of the periodical
67
Issue of the periodical within the volume
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Country of publishing house
DK - DENMARK
Number of pages
4
Pages from-to
"o505"-"o508"
UT code for WoS article
000297580700016
EID of the result in the Scopus database
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