Conformational analysis of 1,4,7-trithiacyclodecane and related compounds: Synthesis and complexation studies of mesocyclic and macrocyclic polythioethers VI

✍ Scribed by William N. Setzer; Qin Guo; Edward J. Meehan Jr.; Gregory J. Grant

• Book ID: 102235253
• Publisher: John Wiley and Sons
• Year: 1990
• Tongue: English
• Weight: 410 KB
• Volume: 1
• Category: Article
• ISSN: 1042-7163
• DOI: 10.1002/hc.520010511

✦ Synopsis

Molecular mechanics (MM2) calculations have been carried out on the ten-membered ring trithioethers, I ,4,7-trithiacyclodecane (IOS3) and I ,4,. The lowest energy conformations according to these calculations are a [I3331 and a [2233] conformation, respectively. The crystal and molecular structure of the ketone, I ,4,7-trithiacvclodecan-9-one, has been determined by a singlecrystal X-ray study. The compound crystallizes in the monoclinic space group P2,, with two molecules per ?nit cell of'dimensioons a = 7.1 76(I) A, b = 5.3447(6) A, c = 12.0914(6) A, and p = 96.386( 7)", and R = 0.048. The conformation adopted by the compound in the crystalline state is a [2323] or boat-chair-boat conformation with two sulfur atoms endodentate and one sulfiir atom exodentate.