Acta Crystallographica Section C

Crystal Structure Communications

Volume 65, Part 3 (March 2009)

organic compounds

Acta Cryst. (2009). C65, o88-o91 [ doi:10.1107/S0108270109003278 ]

3-Oxoandrosta-4,6-dien-17-yl 2-methyl-1H-imidazole-1-carboxylate and 3-oxo-5-androst-17-yl 2-methyl-1H-imidazole-1-carboxylate: C-H and - intermolecular interactions

M. Ramos Silva, V. M. Moreira, C. Cardoso, A. Matos Beja and J. A. R. Salvador

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.

Formula: C₂₄H₃₀N₂O₃ and C₂₄H₃₄N₂O₃


	Structure factor file (CIF format) (264.3 kbytes) [ doi:10.1107/S0108270109003278/sf3097Isup2.hkl ] Contains datablock I

	Structure factor file (CIF format) (286.1 kbytes) [ doi:10.1107/S0108270109003278/sf3097IIsup3.hkl ] Contains datablock II

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