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Abstract
The title compound, digoxigenone, C23H30O5·H2O, was biotransformed from digoxigenin. In the crystal, intermolecular O—H⋯O hydrogen bonds contribute to the formation of a three-dimensional supramolecular structure. The title compound has three fused six-membered rings (A,B,C) and two non-fused five-membered rings (D,E). As in other structures, compound nucleus has a cis-trans-cis conformation for the A-B,B-C,C-D ring junctions with rings A, B and C exhibiting chair conformations.
Highlights
The title compound, digoxigenone, C23H30O5H2O, was biotransformed from digoxigenin
Intermolecular O—H O hydrogen bonds contribute to the formation of a three-dimensional supramolecular structure
We studied the biotransformation of digoxigenin by Arthrobacter simplex and reported crystal structure of the compound digoxigenone
Summary
R factor = 0.034; wR factor = 0.082; data-to-parameter ratio = 6.6. The title compound, digoxigenone, C23H30O5H2O, was biotransformed from digoxigenin. Intermolecular O—H O hydrogen bonds contribute to the formation of a three-dimensional supramolecular structure. The title compound has three fused six-membered rings (A,B,C) and two non-fused five-membered rings (D,E). Compound nucleus has a cis-trans-cis conformation for the A-B,B-C,C-D ring junctions with rings. H atoms treated by a mixture of independent and constrained refinement max = 0.15 e Å3. Symmetry codes: (i) x 1; y; z 1; (ii) x þ 1; y; z; (iii) x þ 1; y þ 1; z; (iv) x; y 1; z þ 1
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