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13-(N,N-Di-methyl-amino)-micheliolide 0.08-hydrate.


ABSTRACT: The title compound, C17H27NO3·0.08H2O {sytematic name: (3R,3aS,9R,9aS,9bS)-3-[(di-methyl-amino)-meth-yl]-9-hy-droxy-6,9-dimethyl-3,3a,4,5,7,8,9,9a-octa-hydro-azuleno[4,5-b]furan-2(9bH)-one 0.08-hydrate}, exhibits intra-molecular O-H?O hydrogen bonding to form a ring of graph-set motif S(6). As well as this intra-molecular hydrogen bond with the lactone-ring O atom, the hy-droxy H atom forms an O-H?O hydrogen bond to the low-occupancy partial water mol-ecule [occupancy = 0.078?(2)]. The water mol-ecule 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)°.

SUBMITTER: Bommagani S 

PROVIDER: S-EPMC3885054 | BioStudies | 2013-01-01T00:00:00Z

REPOSITORIES: biostudies

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