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本文报道软珊瑚提取物豆荚内酯 A 的晶体结构和分子结构.分子式为 C_(22)H_(30)O_5,M_r=374.5,晶体属正交晶系,空间群为,P2_12_12_1,a=8.753(2),b=8.887(3),c=54.247(14)(?),V=4220(2)(?)~3,Z=8,D_x=1.17Mg·m~(-3),F(000)=1616e.强度数据用 Cu Kα辐射、四圆衍射仪收集,结构用直接法解出.经最小二乘法修正,其偏离因子 R=0.064.分子骨架由无规则的[-+-+-++++-+--]型十三环二烯和“信封式”γ-内酯环组成,两者以顺式稠合.不对称单位两个分子构型基本相同.晶胞中分子堆积较疏松.
This paper reports the crystal structure and molecular structure of soft coral extract Lactone A. The molecular formula is C_ (22) H_ (30) O_5, M_r = 374.5, the crystal belongs to orthorhombic system, the space group is P2_12_12_1, a = 8.753 (2), b = 8.887 (3), c = 54.247 (14) ?, V = 4220 (2)? 3, Z = 8, Dx = 1.17 Mg · m -3, F 000) = 1616e. The intensity data were collected by Cu Kα radiation and four-circle diffractometer and the structure was solved by the direct method. The least square method was used to correct the deviation factor R = 0.064. The molecular framework was composed of random [- + - + - ++++ - + -] type tridecadienyl and “enveloping” γ-lactone rings, both of which are fused in cis. The asymmetric units have basically the same two molecular configurations. Loose accumulation.