On the polymorphism of aspirin: Crystalline aspirin as intergrowths of two "polymorphic" domains"
On the polymorphism of aspirin: Crystalline aspirin as intergrowths of two "polymorphic" domains"
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DOI：
10.1002/anie.200603373
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发表时间：
2007-01-01
影响因子：
16.6
通讯作者：
Desiraju, Gautam R.
中科院分区：
文献类型：
--
作者：
Bond, Andrew D.;Boese, Roland;Desiraju, Gautam R.
在前一篇论文中，我们强调了文献中存在的关于结晶阿司匹林性质的模糊之处。[1]2004年，Ouvrard和Price通过计算证明，长期建立的阿司匹林晶体结构[2-4]是预测最稳定的结构之一，但他们确定了一个稍微更稳定的结构作为热力学最低值。[5]当时，尚不清楚预测的最低能量结构是不充分的能量评估的残余，[6]还是有待发现的合理结构。这个问题似乎在2005年得到了解决，当时Peterson、Zaworotko和他的同事(以下简称PZ)声称已经获得了预测的第二种晶型，[7]在对从含有左替拉西坦或乙酰胺的热乙腈溶液中获得的阿司匹林晶体进行X射线分析后。被提议的新的多晶型被标记为阿司匹林“形式II”，因此长期建立的阿司匹林晶体结构被命名为“形式I”。
In the preceding paper, we highlighted the ambiguity that exists in the literature concerning the nature of crystalline aspirin.[1] In 2004, Ouvrard and Price demonstrated computationally that the long-established aspirin crystal structure [2–4] was amongst those predicted to be most stable, but they identified a slightly more stable structure as the thermodynamic minimum.[5] At the time, it was unclear whether the predicted minimum-energy structure was a remnant of inadequate energy assessment,[6] or whether it was a plausible structure that awaited discovery. This issue appeared to be resolved in 2005, when Peterson, Zaworotko, and co-workers (hereafter referred to as PZ) claimed to have obtained the predicted second polymorph,[7] following X-ray analysis of aspirin crystals obtained from hot acetonitrile solution in the presence of either levetiracetam or acetamide. The proposed new polymorph was labelled aspirin “form II”, and the longestablished aspirin crystal structure was thereby designated “form I”.