Abstract
The crystal structure and NMR characterization of methyl 3α,7α-diacetoxy-12-oxo-13-oxa-C-homo-5β-cholanate. The title compound which was obtained by Baeyer–Villiger oxidation of methyl 3α,7α-diacetoxy-12-oxo-5β-cholanate crystallizes in the monoclinic system with P 21 space group. The dimensions of the cell unit are a = 6.39930(10) A; b = 15.4581(3) A; c = 14.3411(3) A; β = 101.334(2)°. The ABCD framework has methyl groups attached to C-10 and C-13 and shows cis A/B, trans B/C and trans C/D ring junctions. The seven-membered C-ring has a conformation which is midway between chair and twist-chair with a total puckering amplitude of Q = 0.7529(19) A and asymmetric parameters: ΔCs (C8) = 4.69(16)° and ΔC2 (C8) = 40.10(16)°. The crystal structure and NMR characterization of 3α,7α-diacetoxy-12-oxo-13-oxa-C-homo-5β-cholanate are described.
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