Fun Hoong-Kun, Joycharat Nantiya, Voravuthikunchai Supayang Piyawan, Chantrapromma Suchada
Acta Crystallogr Sect E Struct Rep Online. 2010 Jun 9;66(Pt 7):o1604-5. doi: 10.1107/S1600536810018295.
The title compound, C(28)H(44)O(4)·0.56H(2)O, is a co-crystal of methyl isoeichlerialactone monohydrate as the major component and methyl isoeichlerialactone as the minor component in a 0.55778 (3):0.44222 (3) ratio. The conformations of both components are identical except for that of the -COOCH(3) group of the methyl propanoate side chain on the cyclo-hexane ring which is positionally disordered over two orientations. The mol-ecule of methyl isoeichlerialactone has three fused rings and all rings are trans-fused. The two cyclo-hexane rings are in standard chair conformations and the cyclo-pentane ring adopts an envelope conformation. In the crystal, weak C-H⋯O inter-actions link methyl isoeichlerialactone mol-ecules into screw chains along [010]. The crystal structure is further stabilized by O-H⋯O hydrogen bonds and weak C-H⋯O inter-actions.
标题化合物C(28)H(44)O(4)·0.56H(2)O是一种共晶体,主要成分是一水合甲基异艾氏内酯,次要成分是甲基异艾氏内酯,二者比例为0.55778 (3):0.44222 (3)。除了环己烷环上丙酸甲酯侧链的-COOCH(3)基团在两个取向位置上无序外,两种成分的构象相同。甲基异艾氏内酯分子有三个稠合环,所有环均为反式稠合。两个环己烷环呈标准椅式构象,环戊烷环呈信封式构象。在晶体中,弱的C-H⋯O相互作用将甲基异艾氏内酯分子沿[010]连接成螺旋链。晶体结构通过O-H⋯O氢键和弱的C-H⋯O相互作用进一步稳定。