Crystal Structure of Methyl 3- (2-chlorophenyl )-3- (5, 5-dimethyl-3-hydroxy-2-cyclohexene- 1-one-2-yl) propionate

作     者：SHI Da-Qing LU Zai-Sheng TU Shu-Jiang WANG Su-Hui DAI Gui-Yuan(Department of Chemistry, Xuzhou Normal University, Xuzhou 221009) 

作者机构：徐州师范大学化学系 江苏 徐州 

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

年 卷 期：1998年第17卷第4期

页      面：249-252页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070205[理学-凝聚态物理] 08[工学] 0817[工学-化学工程与技术] 080501[工学-材料物理与化学] 070303[理学-有机化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0702[理学-物理学] 

基　　金：江苏省自然科学基金 

主　　题：methyl propionate synthesis crystal structure 

摘      要：The title compound C18H21ClO4 was synthesized by the reaction of 2-chlorobenzaldehyde, 5, 5-dimethyl-1, 3-cycfohexanedione and isopropylidene malonatein methanol catalyzed by KF-Al2O3 It crystallized in the monoclinic system, spacegroup P21/c, with a = 7. 587(2), b = 11. 736(3), c = 19. 120(7) A, β =101. 30°, V=1669.5(9) A 3, Dc= 1. 340 g/cm3, Z= 4, Mr= 336. 81, A= 0. 71069A, μ（MoKa) =2. 46 cm-1, F(000) = 712. The structure was refined to R=0. 034,Rw=0. 042 for 1468 observed refiections (I3(I) ). X-ray analysis reveals that thedihedral angle between plane I[C(12)~C(17), Cl] and plane 2[O(1), O(2), C(1),C(2), C(3)] is 66. 98° and the C(11) atom exhibits a distorted tetrahedral configuration. The crystal structure shows that there is a conjugated enol form in the molecule.