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异烟酸的不寻常共晶:晶体工程中的结构景观。

Unusual co-crystal of isonicotinamide: the structural landscape in crystal engineering.

机构信息

Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560 012, India.

出版信息

Philos Trans A Math Phys Eng Sci. 2012 Jun 28;370(1969):2900-15. doi: 10.1098/rsta.2011.0309.

Abstract

The idea of a structural landscape is based on the fact that a large number of crystal structures can be associated with a particular organic molecule. Taken together, all these structures constitute the landscape. The landscape includes polymorphs, pseudopolymorphs and solvates. Under certain circumstances, it may also include multi-component crystals (or co-crystals) that contain the reference molecule as one of the components. Under still other circumstances, the landscape may include the crystal structures of molecules that are closely related to the reference molecule. The idea of a landscape is to facilitate the understanding of the process of crystallization. It includes all minima that can, in principle, be accessed by the molecule in question as it traverses the path from solution to the crystal. Isonicotinamide is a molecule that is known to form many co-crystals. We report here a 2:1 co-crystal of this amide with 3,5-dinitrobenzoic acid, wherein an unusual N-H···N hydrogen-bonded pattern is observed. This crystal structure offers some hints about the recognition processes between molecules that might be implicated during crystallization. Also included is a review of other recent results that illustrate the concept of the structural landscape.

摘要

结构景观的概念基于这样一个事实,即大量的晶体结构可以与特定的有机分子相关联。所有这些结构共同构成了景观。该景观包括多晶型物、假多晶型物和溶剂化物。在某些情况下,它还可能包括包含参考分子作为其中一个组成部分的多组分晶体(或共晶体)。在其他情况下,该景观可能包括与参考分子密切相关的分子的晶体结构。景观的概念是为了促进对结晶过程的理解。它包括分子在从溶液到晶体的过程中可以原则上到达的所有极小值。异烟酰胺是一种已知可以形成许多共晶体的分子。我们在这里报告了这种酰胺与 3,5-二硝基苯甲酸的 2:1 共晶体,其中观察到一种不寻常的 N-H···N 氢键模式。该晶体结构提供了一些关于可能在结晶过程中涉及的分子识别过程的线索。还包括对其他最近结果的回顾,这些结果说明了结构景观的概念。

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