TY - JOUR
T1 - 13-(N,N-Dimethylamino)micheliolide 0.08-hydrate
AU - Bommagani, Shobanbabu
AU - Penthala, Narsimha Reddy
AU - Janganati, Venumadhav
AU - Parkin, Sean
AU - Crooks, Peter A.
PY - 2013/12
Y1 - 2013/12
N2 - 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)°.
AB - 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)°.
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U2 - 10.1107/S1600536813030304
DO - 10.1107/S1600536813030304
M3 - Article
AN - SCOPUS:84889654450
SN - 1600-5368
VL - 69
SP - o1789-o1790
JO - Acta Crystallographica Section E: Structure Reports Online
JF - Acta Crystallographica Section E: Structure Reports Online
IS - 12
ER -