Hu Jun, Yu Libing, Wang Ruji, Ju Yong
Key Laboratory of Bioorganic Phosphorus Chemistry & Chemical Biology, Ministry of Education, Department of Chemistry, Tsinghua University, Beijing 100084, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2009 Jun 10;65(Pt 7):o1547. doi: 10.1107/S1600536809020996.
THE TITLE COMPOUND [SYSTEMATIC NAME: 11-oxo-2,3-(oxy-dinitrilo)olean-12-en-29-oic acid], C(30)H(42)N(2)O(4), contains a linear array of five six-membered rings and a five-membered heterocyclic ring. The C ring, containing an α,β-unsaturated ketone, has a slightly distorted half-chair conformation, as does the A ring, with N-C-C angles 125.3 (5), 111.2 (4), 124.9 (5) and 109.2 (5)°, while the other three six-membered rings adopt chair conformations. The enanti-omer has been assigned by reference to unchanging chiral centres in the synthetic procedure. An intramolecular C-H⋯O interaction is present. In the crystal structure, inter-molecular O-H⋯O hydrogen bonds link the mol-ecules.
标题化合物[系统名称：11-氧代-2,3-(氧代二腈基)齐墩果-12-烯-29-酸]，C(30)H(42)N(2)O(4)，包含由五个六元环和一个五元杂环组成的线性排列。含有α,β-不饱和酮的C环具有略微扭曲的半椅构象，A环也是如此，其N-C-C角分别为125.3 (5)、111.2 (4)、124.9 (5)和109.2 (5)°，而其他三个六元环采用椅式构象。通过参考合成过程中不变的手性中心确定了对映体。存在分子内C-H⋯O相互作用。在晶体结构中，分子间O-H⋯O氢键连接分子。
