Shishkina Svitlana V, Konovalova Irina S, Kovalenko Sergiy M, Trostianko Pavlo V, Geleverya Anna O, Nikolayeva Lyudmila L, Bunyatyan Natalya D
SSI `Institute for Single Crystals', NAS of Ukraine, 60 Nauky Avenue, Kharkiv, 61001, Ukraine.
V.N. Karazin Kharkiv National University, 4 Svobody Square, Kharkiv, 61077, Ukraine.
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2019 Oct 1;75(Pt 5):887-902. doi: 10.1107/S2052520619010485. Epub 2019 Sep 24.
During a comprehensive study of a series of 2-(N-arylimino)coumarin-3-carboxamides with the aryl group substituted in the ortho-position by either a halogen atom, a methyl group or a methoxy group, the existence of three groups of isotypic crystal structures has been revealed. The similarity of crystal structures belonging to the same groups was confirmed by the analysis based on the comparison of pairwise interactions energies obtained from quantum chemical calculations. Group I includes unsubstituted, methyl-substituted and polymorphic modification 1 of fluoro-substituted 2-(N-arylimino)coumarin-3-carboxamide. Structures of polymorphic modification 2 of fluoro-substituted derivative, chloro-substituted and polymorphic modification 1 of bromo-substituted 2-(N-arylimino)coumarin-3-carboxamide may represent group II. Group III contains structures of polymorphic modification 2 of bromo-substituted derivative, iodine- and methoxy-substituted 2-(N-arylimino)coumarin-3-carboxamides. Structures of the same type group have extremely close parameters of the unit cell as well as those of molecular and crystal structures. But they are not identical. Polymorphic modifications of fluoro- and bromo-substituted 2-(N-arylimino)coumarin-3-carboxamides belong to different crystal types mainly due to different arrangement of basic structural motifs separated out using quantum chemical calculations.
在对一系列芳基在邻位被卤素原子、甲基或甲氧基取代的2-(N-芳基亚氨基)香豆素-3-羧酰胺进行全面研究的过程中，揭示了三组同型晶体结构的存在。基于量子化学计算获得的成对相互作用能的比较分析证实了属于同一组的晶体结构的相似性。第一组包括未取代的、甲基取代的以及氟取代的2-(N-芳基亚氨基)香豆素-3-羧酰胺的多晶型变体1。氟取代衍生物的多晶型变体2、氯取代的以及溴取代的2-(N-芳基亚氨基)香豆素-3-羧酰胺的多晶型变体1的结构可能代表第二组。第三组包含溴取代衍生物的多晶型变体2、碘取代和甲氧基取代的2-(N-芳基亚氨基)香豆素-3-羧酰胺的结构。同一类型组的结构具有极其相近的晶胞参数以及分子和晶体结构参数。但它们并不相同。氟取代和溴取代的2-(N-芳基亚氨基)香豆素-3-羧酰胺的多晶型变体主要由于通过量子化学计算分离出的基本结构基序的不同排列而属于不同的晶体类型。
