Froelich Anna, Kowiel Marcin, Bednarczyk-Cwynar Barbara, Zaprutko Lucjusz, Gzella Andrzej K
Acta Crystallogr Sect E Struct Rep Online. 2011 Feb 23;67(Pt 3):o679. doi: 10.1107/S160053681100585X.
The title compound, C(32)H(49)ClO(4), was obtained along with nitrile and lactam products in the POCl(3)-catalysed Beckmann rearrangement from 3β-acet-oxy-12-hydroxyiminoolean-28-olic acid methyl ester. The mechanism of the transformation leading to the title compound remains unclear and requires further investigation. Rings A, B and E are in chair conformations, ring C has a twisted-boat conformation, ring D a conformation halfway between boat and twisted-boat and rings D and E are cis-fused. In the crystal, mol-ecules are connected by weak inter-molecular C-H⋯O hydrogen bonds into layers extending parallel to the bc plane.
标题化合物C(32)H(49)ClO(4)是在POCl(3)催化的贝克曼重排反应中,由3β-乙酰氧基-12-羟基亚氨基齐墩果-28-烯酸甲酯得到的,同时还得到了腈和内酰胺产物。导致标题化合物的转化机制尚不清楚,需要进一步研究。A、B和E环呈椅式构象,C环呈扭船式构象,D环的构象介于船式和扭船式之间,D环和E环为顺式稠合。在晶体中,分子通过弱分子间C-H⋯O氢键连接成平行于bc平面延伸的层。