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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 | URI: | https://hdl.handle.net/10316/12970 | ISSN: | 0108-2701 | Rights: | openAccess |
Appears in Collections: | FFUC- Artigos em Revistas Internacionais FCTUC Física - Artigos em Revistas Internacionais |
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