Three polymorphs of 3-(3-phenyl-1H-1,2,4-triazol-5-yl)-2H-1-benzopyran-2-one formed from different solvents

Shishkina S., Konovalova I. S., Trostianko P. V., Geleverya A. O., Kovalenko S. N., Bunyatyan N. D.

Acta crystallographica. Section C, Structural chemistry

Vol.75, P. 822-832

Опубликовано: 2019

Тип ресурса: Статья

DOI:10.1107/S2053229619006405

Аннотация:

The polymorphic study of 3-(3-phenyl-1H-1,2,4-triazol-5-yl)-2H-1-benzopyran-2-one, C17H11N3O2, was performed due to its potential biological activity and revealed three polymorphic modifications in the triclinic space group P1, the monoclinic space group P21 and the orthorhombic space group Pbca. These polymorphs have a one-column layered type of crystal organization. The strongest interactions between the molecules of the studied structures is stacking between π-systems, while N—H…N and C—H…O hydrogen bonds link stacked columns forming layers as a secondary basic structural motif. C— H…π hydrogen bonds were observed between neighbouring layers and their role is the least significant in the formation of the crystal structure. Packing differences between the polymorphic modifications are minor and can be identified only using an analysis based on a comparison of the pairwise interaction energies. © 2019 International Union of Crystallography.

Ключевые слова:

1-benzopyran-2-one; Concomitant crystallization; Crystal structure; Pairwise interaction energy; Polymorphic modifications

Bioactivity; Hydrogen bonds; 1-benzopyran-2-one; Crystal organization; Different solvents; Monoclinic space groups; Orthorhombic space groups; Pairwise interaction; Polymorphic modifications; Triclinic space group; Crystal structure

Язык текста: Английский

ISSN: 2053-2296

Shishkina S. Svetlana 1970-

Konovalova I. S.

Trostianko P. V.

Geleverya A. O.

Kovalenko S. N. Sergej Nikolaevich 1959-

Bunyatyan N. D. Natal`ya Dmitrievna 1955-

Шишкина С. Светлана 1970-

Коновалова И. С.

Тростианко П. В.

Гелеверя А. О.

Коваленко С. Н. Сергей Николаевич 1959-

Бунятян Н. Д. Наталья Дмитриевна 1955-

Three polymorphs of 3-(3-phenyl-1H-1,2,4-triazol-5-yl)-2H-1-benzopyran-2-one formed from different solvents

Текст визуальный непосредственный

Acta crystallographica. Section C, Structural chemistry

John Wiley & Sons

Vol.75 P. 822-832

2019

Статья

1-benzopyran-2-one Concomitant crystallization Crystal structure Pairwise interaction energy Polymorphic modifications

Bioactivity Hydrogen bonds 1-benzopyran-2-one Crystal organization Different solvents Monoclinic space groups Orthorhombic space groups Pairwise interaction Polymorphic modifications Triclinic space group Crystal structure

The polymorphic study of 3-(3-phenyl-1H-1,2,4-triazol-5-yl)-2H-1-benzopyran-2-one, C17H11N3O2, was performed due to its potential biological activity and revealed three polymorphic modifications in the triclinic space group P1, the monoclinic space group P21 and the orthorhombic space group Pbca. These polymorphs have a one-column layered type of crystal organization. The strongest interactions between the molecules of the studied structures is stacking between π-systems, while N—H…N and C—H…O hydrogen bonds link stacked columns forming layers as a secondary basic structural motif. C— H…π hydrogen bonds were observed between neighbouring layers and their role is the least significant in the formation of the crystal structure. Packing differences between the polymorphic modifications are minor and can be identified only using an analysis based on a comparison of the pairwise interaction energies. © 2019 International Union of Crystallography.