Generation of crystal structures using known crystal structures as analogues

Jason C. Cole; Colin R. Groom; Murray G. Read; Ilenia Giangreco; Patrick McCabe; Anthony M. Reilly; Gregory P. Shields

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Generation of crystal structures using known crystal structures as analogues

机译：使用已知的晶体结构作为类似物生成晶体结构

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This analysis attempts to answer the question of whether similar molecules crystallize in a similar manner. An analysis of structures in the Cambridge Structural Database shows that the answer is yes – sometimes they do, particularly for single-component structures. However, one does need to define what we mean by similar in both cases. Building on this observation we then demonstrate how this correlation between shape similarity and packing similarity can be used to generate potential lattices for molecules with no known crystal structure. Simple intermolecular interaction potentials can be used to minimize these potential lattices. Finally we discuss the many limitations of this approach.

机译：该分析试图回答类似分子是否以类似方式结晶的问题。剑桥结构数据库中的结构分析表明，答案是肯定的-有时答案是肯定的，特别是对于单组件结构。但是，在这两种情况下，确实需要定义相似的含义。然后，基于此观察结果，我们将演示如何将形状相似性和堆积相似性之间的这种相关性用于生成未知晶体结构的分子的潜在晶格。简单的分子间相互作用势可用于最小化这些势晶格。最后，我们讨论了这种方法的许多局限性。

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来源
《Acta Crystallographica, Section B. Structural science, crystal engineering and materials》 |2016年第4期|共12页
作者
Jason C. Cole; Colin R. Groom; Murray G. Read; Ilenia Giangreco; Patrick McCabe; Anthony M. Reilly; Gregory P. Shields;
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正文语种 eng
中图分类晶体学;
关键词
crystal structure prediction; shape searching; Cambridge Structural Database;

机译：晶体结构预测;形状搜索;剑桥结构数据库;

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1. Generation of crystal structures using known crystal structures as analogues [J] . Jason C. Cole, Colin R. Groom, Murray G. Read, Acta Crystallographica, Section B. Structural science, crystal engineering and materials . 2016,第4期

机译：使用已知的晶体结构作为类似物生成晶体结构
2. Crystal, molecular structures of the 2:1 Cocrystal of 4-nitrophenylacetic acid, N,N'-bis(pyridin-3-ylmethyl) oxalamide, with the thioxalamide analogue [J] . Arman H.D., Kaulgud T., Miller T., Journal of chemical crystallography . 2012,第7期

机译：4-硝基苯基乙酸N，N'-双（吡啶-3-基甲基）草酰胺与硫代草酰胺类似物2：1共晶体的晶体，分子结构
3. Crystal and Molecular Structures of the 2:1 Cocrystal of 4-Nitrophenylacetic acid and N,N′-bis(pyridin-3-ylmethyl)oxalamide, and with the Thioxalamide Analogue [J] . Hadi D. Arman, Trupta Kaulgud, Tyler Miller, Journal of Chemical Crystallography . 2012,第7期

机译：2-硝基苯乙酸和N，N'-双（吡啶-3-基甲基）草酰胺与硫代草酰胺类似物2：1共晶体的晶体和分子结构
4. Characterization of terahertz generation based on the different structures of lithium tantalate crystals [C] . Kyu-Sup Lee, Takekawa Shunji, Kitamura Kenji, International Conference on Infrared, Millimeter, and Terahertz Waves . 2015

机译：基于钽酸锂晶体不同结构的太赫兹生成特征
5. I. CRYSTAL AND MOLECULAR STRUCTURE OF ANTITUMOR AGENT JATROPHATRIONE; II. CRYSTAL AND MOLECULAR STRUCTURES OF TWO PYRIMIDONE DIMERS; III. CRYSTAL AND MOLECULAR STRUCTURE OF PHTHALIC ANHYDRIDE; IV. SYNTHETIC STUDIES ON THE SIDE CHAINS OF CEPHALOTAXINE ESTERS, POTENT ANTICANCER AGENTS. [D] . CUTLER, ROBERT STEVEN -1

机译：一，抗老剂麻油酮的晶体和分子结构；二。两种嘧啶酮的晶体和分子结构；三，邻苯二甲酸酐的晶体和分子结构； IV。头孢洛辛酯，强效抗癌剂的侧链合成研究。
6. Generation of crystal structures using known crystal structures as analogues [O] . Jason C. Cole, Colin R. Groom, Murray G. Read, -1

机译：使用已知的晶体结构作为类似物生成晶体结构
7. Generation of crystal structures using known crystal structures as analogues [O] . Jason C. Cole, Colin R. Groom, Murray G. Read, 2016

机译：使用已知的晶体结构作为类似物的晶体结构的产生
8. DIFFRACTION OF X-RAY BY NON-IDEAL MOSAIC CRYSTALS AND THE STRUCTURES OF PLASTICALLY DEFORMED AND ANNEALED CRYSTALS OF ZINC [R] . Douglas W. Bainbridge, Jack Washburn, Earl R. Parker 1957

机译：非理想马赛克晶体X射线的衍射及锌的塑性变形和退火晶体的结构

Generation of crystal structures using known crystal structures as analogues

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