Solid solution of two diastereomers of [3a(R,S),7a(R,S)]-3-[(1′R)-1- phenylethyl]perhydro-1,3-benzothiazol-2-iminium chloride
Authors:
- Agnieszka Magdalena Janiak,
- Urszula Rychlewska,
- Natalia Prusinowska,
- Jacek Gawroski
Abstract
A mixture of two diastereomers with the configurations (3aS,7aS,1′R) and (3aR,7aR,1′R) forms co-crystals in which there is one unique molecule in the asymmetric unit, but the molecule displays disorder which is a result of the presence of the two diastereomers at the same crystallographic site. Theoretical calculations carried out by the DFT method with the 6-311++G(2df,p) basis set allowed for the estimation of the energy difference between the two diastereomers both in the isolated and the solid state, while the natural bond orbital (NBO), Mulliken, natural population (NPA) and CHelpG analyses helped to establish the electronic structure of the thazolidin-2-imine fragment. © 2010 International Union of Crystallography.
- Record ID
- UAM3e995a36feda4fa9995b59e503d24c58
- Author
- Journal series
- Acta Crystallographica Section B-Structural Science, ISSN 0108-7681
- Issue year
- 2010
- Vol
- 66
- No
- B
- Pages
- 678-686
- Publication size in sheets
- 0.50
- ASJC Classification
- ;
- DOI
- DOI:10.1107/S0108768110040760 Opening in a new tab
- URL
- http://scripts.iucr.org/cgi-bin/paper?S0108768110040760 Opening in a new tab
- Language
- (en) English
- Score (nominal)
- 0
- Score source
- journalList
- Publication indicators
- = 4; = 8; : 2010 = 1.429; : 2010 (2 years) = 1.829 - 2010 (5 years) =2.029
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- Uniform Resource Identifier
- https://researchportal.amu.edu.pl/info/article/UAM3e995a36feda4fa9995b59e503d24c58/
- URN
urn:amu-prod:UAM3e995a36feda4fa9995b59e503d24c58
* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or PerishOpening in a new tab system.