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Title: 3-Oxoandrosta-4,6-dien-17[beta]-yl 2-methyl-1H-imidazole-1-carboxylate and 3-oxo-5[alpha]-androst-17[beta]-yl 2-methyl-1H-imidazole-1-carboxylate: C-H...[pi] and [pi]-[pi] intermolecular interactions
Authors: Silva, Manuela Ramos 
Moreira, Vânia M. 
Cardoso, Cláudia 
Beja, Ana Matos 
Salvador, Jorge A. R. 
Issue Date: Mar-2009
Publisher: International Union of Crystallography
Citation: Acta Crystallographica Section C: Crystal Structure Communications. 65:3 (2009) o88-o91
Serial title, monograph or event: Acta Crystallographica Section C: Crystal Structure Communications
Issue: 65
Abstract: The title compounds, C24H30N2O3, (I), and C24H34N2O3, (II), both contain an androstane backbone and a 2-methylimidazole-1-carboxylate moiety at the 17-position. Compound (I) contains two symmetry-independent molecules (denoted 1 and 2), while compound (II) contains just one molecule in the asymmetric unit. The C-C-O-C torsion angle that reflects the twisting of the 2-methylimidazole-1-carboxylate moiety from the mean steroid plane is 143.1 (2)° for molecule 1 of (I), 73.1 (3)° for molecule 2 of (I) and 86.63 (17)° for (II). The significance of this study lies in its observation of significant differences in both molecular conformation and supramolecular aggregation between the molecules of the title compounds. The solid-state conformations compared with those obtained theoretically from ab initio methods for the isolated molecules show large differences, especially in the orientation of the methylimidazole substituent
ISSN: 0108-2701
Rights: openAccess
Appears in Collections:FFUC- Artigos em Revistas Internacionais
FCTUC Física - Artigos em Revistas Internacionais

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