Crystal Structure and Conformational Analysis of 3ß,17ß-Diacetoxy-8,9-seco-5a-androstane-8,9,11-trione

Autor: Okada, Kenji, Koyama, Hirozo
Zdroj: Bulletin of the Chemical Society of Japan; January 1994, Vol. 67 Issue: 1 p189-195, 7p
Abstrakt: The crystal and molecular structures of the title compound 1have been determined by direct methods. The crystals are monoclinic, space group P21, with a= 12.512(2), b= 7.436(2), c= 12.252(2) Å, ß= 102.62(1)°, Z= 2. The structure was refined by full-matrix least-squares calculations to a final Rof 0.056 for 2268 independently observed reflections. This tricylic compound consists of five-, six-, and ten-membered rings and is slightly bent, including two OAc side chains. The six-membered ring A has a typical chair conformation and the ten-membered ring B adopts a chair-chair conformation. Ring C is a normal ßenvelope. The ring junctions of both A/B and B/C are transfusion. Two double bonds [C(8)=O(2), C(11)=O(4)] and two methyl groups [C(18), C(19)] of ring B are oriented aface, and one double bond [C(9)=O(3)] is on the ßface of this ring. The O–C–O bond distances in the OAc side chains show partial double-bond characters.
Databáze: Supplemental Index