CCDC ConQuest晶体结构检索案例6(BTP-eC9)

DJ_Tokyo

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CCDC ConQuest晶体结构检索案例6(BTP-eC9)

如图1所示，最近，在物质结构社区有小伙伴发帖求助BTP-eC9的CIF [1]文件。（原帖：https://www.matstr.com/forum.php?mod=viewthread&tid=2100）

▲图1 求助帖

如图2所示，在SciFinder中检索关键词“BTP-eC9”，找到其结构信息，CAS: 2598965-39-8，结构如图3所示（由ChemBioDraw[2]绘制）。

▲图2 SciFinder中关键词“BTP-eC9”检索结果

▲图3 BTP-eC9结构示意图

打开CCDCConQuest，点击左侧的Draw按钮，从ChemBioDraw中复制（Ctrl+C）BTP-eC9结构，将其粘贴（Ctrl+V）在绘图区域，并添加氢原子，最后点击右下角Search按钮，如图4所示。

▲图4 将BTP-eC9结构从ChemBioDraw中复制粘贴到ConQuest中并进行检索

点击Search按钮后，弹出如图5所示弹窗提示该结构中键的数量（116）超过100个，检索可能会比较慢和/或错漏命中，点击是确定即可。

▲图5 提示

检索到3个结果，如图6–8所示，分别为BTP-eC9、BTP-eC9·CH2Br2和BTP-eC9·MeOH，三者来自同一篇论文。

▲图6 BTP-eC9

▲图7 BTP-eC9·CH2Br2

▲图8 BTP-eC9·MeOH

随后导出需要的CIF文件即可，也可以从以下链接下载：

链接:https://pan.baidu.com/s/1Y4sAknEiVsi8mc0MOzthUg?pwd=zji9

提取码: zji9

参考文献

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