ISSN:
1573-1111
Schlagwort(e):
Deoxycholic acid
;
thiocamphenilone
;
crystal structure
;
potential energy calculations
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract The 2∶1 inclusion complex formed between deoxycholic acid (C24H40O4,M r =392.58) and thiocamphenilone (C9H14S,M r =154.28) crystallizes in the space groupP21212 witha=13.738(2),b=27.203(4),c=7.189(1) Å andZ=4. The structure was refined toR=0.158 andR w =0.195 for 1649 observed reflections with |F o |≥3.0σ|F o |. The crystal structure is characterized by an assembly of anti-parallel pleated bilayers, formed by molecules of deoxycholic acid held together through hydrogen bonds. The guest thiocamphenilone occupies the crystallographic two-fold axis and is disordered. The orientation of the guest molecule obtained from crystallographic data is consistent with the results obtained from the potential energy calculations.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF00665364
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