《Synthesis and Crystal Structure of Methyl (7,7-Dimethyl-2-amino-4-(4-chlorophenyl)-5-oxo-5,6,7,8-tetrahydro-4H-benzo-[b]-pyran-3-yl) Carboxylate》.pdfVIP

21 卷6 期 结 构 化 学 JIEGOU HUAXUE Vol. 21, No. 6 2002. 11 Chinese J. Struct. Chem. 597~600 Synthesis and Crystal Structure of Methyl (7,7-Dimethyl-2- amino-4-(4-chlorophenyl)-5-oxo-5,6,7,8- tetrahydro-4H-benzo-[b]-pyran-3-yl) Carboxylate WANG Xiang-Shan SHI Da-Qing TU Shu-Jiang YAO Chang-Sheng (Department of Chemistry, Xuzhou Normal University, Xuzhou 221009, China) ABSTRACT The title compound methyl (7,7-dimethyl-2-amino-4-(4-chlorophenyl)-5-oxo- 5,6,7,8-tetrahydro-4H-benzo-[b]-pyran-3-yl) carboxylate (C H ClNO , M = 361.81) was 19 20 4 r synthesized and crystallized. The crystal belongs to triclinic, space group P î with a = 8.519(2), b 3 = 10.346(2), c = 11.481(3) Å, a = 108.16(1), b = 107.78(2), g = 91.83(2), Z = 2, V = 906.5(3) Å , Dc = 1.326 g/cm3, m(MoKa) = 0.234 mm 1, F(000) = 380, R = 0.0467 and wR = 0.1270 for 3142 observed reflections (I 2s(I)). X-ray analysis reveals that the C(7), C(8), C(9), O(1), C(10) and C(11) atoms form a six-membered ring which adopts a boat conformation. In the ring, the distances of C(8)-C(9) and C(10)-C(11) are 1.332(3) and 1.357(3) Å, respectively, which indicates that they are C=C double bonds. Another six-membered ring (C(8)-C(9)-C(15)-C(14)-C(13) -C(12)) adopts the half-chair conformati