Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/12969
Title: Conformation of 17-chloro-16-formylandrosta-5,16-dien-3[beta]-yl acetate and 17-chloroandrosta-5,16-dien-3[beta]-yl acetate
Authors: Silva, Manuela Ramos 
Moreira, Vânia M. 
Cardoso, Cláudia 
Beja, Ana Matos 
Salvador, Jorge A. R. 
Issue Date: 29-Aug-2008
Publisher: International Union of Crystallography
Citation: Acta Crystallographica Section C. 64:9 (2008) o529-o531
Serial title, monograph or event: Acta Crystallographica Section C
Issue: 64
Abstract: In the title compounds, C22H29ClO3, (I), and C21H29ClO2, (II), respectively, the B rings adopt a half-chair conformation and the D rings adopt an envelope conformation. A twist of the steroid skeleton of both compounds is observed. There is a positional disorder of the acetoxy group of (II), with the terminal atoms disordered over two positions with near equal occupancy. Quantum-mechanical ab initio calculations using a molecular orbital Hartree–Fock method were performed for the isolated molecules, thus allowing the distinction within the structural features of these two androstane derivatives of which characteristics are intrinsic to the molecules and which are due to packing effects. The skeletal twisting was found to be innate to the molecules, while the acetoxy disorder is due to packing effects
URI: http://hdl.handle.net/10316/12969
ISSN: 0108-2701
Rights: openAccess
Appears in Collections:FFUC- Artigos em Revistas Internacionais
FCTUC Física - Artigos em Revistas Internacionais

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