Isolation and Crystal Structure of 4β,6α,9α-Trimethy-2-carboxyltricyclo[6.3.0.0^(4,5)]undec-2-ene

作     者：施树云 吴迪瑶 赵昱 

作者机构：College of Chemistry and Chemical EngineeringCentral South University College of Pharmaceutical SciencesZhejiang University 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2008年第27卷第9期

页      面：1045-1048页

核心收录：

学科分类：1008[医学-中药学(可授医学、理学学位)] 081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 10[医学] 

基　　金：DAAD-CSC PPP Project(CSC3067) 

主　　题：Ligularia caloxantha isolation crystal structure 4β,6α,9α.trimethy-2-carboxyltricyclo[6.3.0.0^(4,5)]undec-2-ene 

摘      要：The title compound, 4β,6α,9α-trimethy-2-carboxyltricyclo[6.***.0.0^（4,5）]undec-2-ene, is a sesquiterpene which was first isolated from Ligularia caloxantha and characterized by MS and NMR. In addition, the structure was determined by X-ray single-crystal diffraction. It crystallizes in orthorhombie, space group P212121 with a = 8.197（2）, b = 14.876（3）, c = 22.281（6） A, α = β = γ = 90°, V = 2716.9（11） ]A^3, Z = 8, C15H22O2, Mr = 234.34, Dc = 1.146 g/cm^3, μ（MoKa） = 0.074 mm^-1, F（000） = 1024, the final R = 0.0384 and wR = 0.0856 for 6200 independent reflections （Rint = 0.066） and 2538 observed ones （I 〉 2σ（I））. In the molecule, there are three fused five-membered rings; while in this crystal form, the asymmetric unit contains two molecules of the same hand and they are linked together by two intermolecular O-H...O hydrogen bonds to form a dimer.