文献类型：期刊文献

英文题名：Crystal Structure of Unsymmetrically N-nor-dehydroabietyl-N '-isopropyl Urea

作者：Rao, Xiao-Ping[1] Wu, Yong[1] Song, Zhan-Qian[1] Shang, Shi-Bin[1]

第一作者：饶小平

通信作者：Rao, XP[1]|[a0005b2996927fc131f05]饶小平;

机构：[1]Chinese Acad Forestry, Inst Chem Ind Forest Prod, Nanjing 210042, Peoples R China

年份：2010

卷号：40

期号：4

起止页码：328-331

外文期刊名：JOURNAL OF CHEMICAL CRYSTALLOGRAPHY

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000275538900008)】；

基金：This research was financially supported by grants from National Natural Science Foundation of China (no. 30771690) and Forestry Commonwealth Industry Special Foundation of China (no. 200704008).

语种：英文

外文关键词：Dehydroabietic acid; Crystal structure; Tricyclic hydrophenanthrene; Half-chair

摘要：The title compound (C(46)H(72)N(4)O(2), M(r) = 713.08) [systematic name: 1-isopropyl-3-((1R,4aS,10aR)-7-isopropyl-1, 4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl)urea] is a new derivative of dehydroabietic acid. It crystallized in the orthorhombic system, space group P2(1)2(1) 2(1) with cell dimensions of a = 9.5950(19) angstrom, b = 18.740(4) angstrom, c = 24.654(5) angstrom, V = 4,433.0(16) angstrom(3), Z = 4, D(c) = 1.068 g/cm(3), lambda = 0.71073 angstrom, mu = 0.07 mm(-1), F(000) = 1,568, final R = 0.0777 and wR = 0.1731 for 2,048 observed reflections with I > 2 sigma(I). Two crystallorgraphically independent molecules with different conformations co-exist in the structure. Each molecule exhibit classic tricyclic hydrophenanthrene structure, the two cyclohexane rings form a trans ring junction with chair and half-chair conformations, respectively. The crystal is stabilized by intermolecule hydrogen bonds and the molecules are in a head-tail zigzag arrangement.