Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 12 (December 2013)

organic compounds

Acta Cryst. (2013). E69, o1789-o1790    [ doi:10.1107/S1600536813030304 ]

13-(N,N-Di­methyl­amino)­micheliolide 0.08-hydrate

S. Bommagani, N. R. Penthala, V. Janganati, S. Parkin and P. A. Crooks

Abstract: The title compound, C17H27NO3·0.08H2O {sytematic name: (3R,3aS,9R,9aS,9bS)-3-[(di­methyl­amino)­meth­yl]-9-hy­droxy-6,9-dimethyl-3,3a,4,5,7,8,9,9a-octa­hydro­azuleno[4,5-b]furan-2(9bH)-one 0.08-hydrate}, exhibits intra­molecular O-H...O hydrogen bonding to form a ring of graph-set motif S(6). As well as this intra­molecular hydrogen bond with the lactone-ring O atom, the hy­droxy H atom forms an O-H...O hydrogen bond to the low-occupancy partial water mol­ecule [occupancy = 0.078 (2)]. The water mol­ecule is correlated with disorder of the N(CH3)2 group [major-minor occupancy factors are 0.922 (2):0.078 (2)]. The dihedral angle between the mean planes of the trans-fused seven-membered ring and the lactone ring is 4.42 (9)°.

CCDC reference: 970424

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