ABSOLUTE CONFIGURATION OF 18-ACETOXY-CIS-CLERODA-3,13E-DIEN-15-OIC ACID
ABSOLUTE CONFIGURATION OF 18-ACETOXY-CIS-CLERODA-3,13E-DIEN-15-OIC ACID
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18-乙酰氧基-CIS-Cleroda-3,13E-DIEN-15-OIC 酸的绝对构型
DOI：
10.4067/s0717-97072018000304086
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发表时间：
2018
影响因子：
1.6
通讯作者：
A. Cárdenas
中科院分区：
文献类型：
--
作者：
I. Brito;J. Bórquez;Diego Robledo;M. Simirgiotis;A. Cárdenas
本文报道了由Flack参数x = 0.05（5）的修正所确定的绝对构型，这表明对1353（99%）个CuKα Bijvoet对的正确构型已被指定。在此基础上，确定了其绝对构型为C5 R、C8 S、C9 R和C10 S。18-乙酰氧基-cis-克罗达-3，13 E-二烯-15-酸的结构由克罗达烷骨架组成，相应的甲基为α-取向（C8，C9），而C5为β-取向。酸性侧链为β-取向，C13和C14之间的双键具有E异构体。环己烯环、环己烷环为顺式稠合，分别呈沙发和椅式构象。在晶体中，分子通过一个分子间O H O氢键连接，形成一维链，供体-受体距离为2.060（6）A，图形集符号为C1 1（15）。
In this paper we report the absolute configuration which has been determined from the refinement of the Flack parameter, x = 0.05(5), which indicate that the correct configuration had been assigned against 1353 (99%) CuKα Bijvoet pairs. On this basis the absolute configuration was assigned as C5R, C8S, C9R and C10S. The structure of 18-acetoxy-cis-cleroda-3,13E-dien-15-oic acid consists of a clerodane skeleton and the corresponding methyl groups are α-oriented (C8, C9) while C5 is β-oriented. The acidic lateral chain is β-oriented and the double bond between C13 and C14 has E isomeric. The ciclohexene, cyclohexane rings are cis fused, and in an sofa and chair conformation respectively. In the crystal the molecules are linked by one intermolecular OH⋅⋅⋅O hydrogen bond forming 1D-dimensional chain with distance donor-acceptor of 2.060(6)A with graph-set notation C1 1 (15).