Tawfiq Kinaan M, Miller Gary J, Al-Jeboori Mohamad J, Fennell Paul S, Coles Simon J, Tizzard Graham J, Wilson Claire, Potgieter Herman
Division of Chemistry and Environmental Sciences, School of Science and the Environment, Manchester Metropolitan University, Chester Street, Manchester M1 5GD, England.
Analytical Sciences, Manchester Metropolitan University, Chester Street, Manchester M1 5GD, England.
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2014 Apr;70(Pt 2):379-89. doi: 10.1107/S2052520614001152. Epub 2014 Mar 28.
The crystal structures of a new polymorph and seven new derivatives of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine have been characterized and examined along with three structures from the literature to identify trends in their intermolecular contact patterns and packing arrangements in order to develop an insight into the crystallization behaviour of this class of compound. Seven unique C-H···X contacts were identified in the structures and three of these are present in four or more structures, indicating that these are reliable supramolecular synthons. Analysis of the packing arrangements of the molecules using XPac identified two closely related supramolecular constructs that are present in eight of the 11 structures; in all cases, the structures feature at least one of the three most common intermolecular contacts, suggesting a clear relationship between the intermolecular contacts and the packing arrangements of the structures. Both the intermolecular contacts and packing arrangements appear to be remarkably consistent between structures featuring different functional groups, with the expected exception of the carboxylic acid derivative 4-(4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl) benzoic acid (L11), where the introduction of a strong hydrogen-bonding group results in a markedly different supramolecular structure being adopted. The occurrence of these structural features has been compared with the packing efficiency of the structures and their melting points in order to assess the relative favourability of the supramolecular structural features in stabilizing the crystal structures.
已对一种新的多晶型物以及2-(1-苯基-1H-1,2,3-三唑-4-基)吡啶的七种新衍生物的晶体结构进行了表征和研究，并结合文献中的三种结构，以确定它们分子间接触模式和堆积排列的趋势，从而深入了解这类化合物的结晶行为。在这些结构中确定了七种独特的C-H···X接触，其中三种存在于四种或更多结构中，表明这些是可靠的超分子合成子。使用XPac对分子的堆积排列进行分析，确定了两种密切相关的超分子结构，它们存在于11种结构中的8种；在所有情况下，这些结构都具有三种最常见分子间接触中的至少一种，这表明分子间接触与结构的堆积排列之间存在明显的关系。在具有不同官能团的结构之间，分子间接触和堆积排列似乎都非常一致，预期的例外是羧酸衍生物4-(4-(吡啶-2-基)-1H-1,2,3-三唑-1-基)苯甲酸(L11)，其中强氢键基团的引入导致采用了明显不同的超分子结构。已将这些结构特征的出现与结构的堆积效率及其熔点进行了比较，以评估超分子结构特征在稳定晶体结构方面的相对有利性。
