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

Shishkina Svitlana V.; Konovalova Irina S.; Trostianko Pavlo V.; Geleverya Anna O.; Kovalenko Sergiy M.; Bunyatyan Natalya D.

首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >Three polymorphs of 3‐(3‐phenyl‐1 H H ‐1,2,4‐triazol‐5‐yl)‐2 H H ‐1‐benzopyran‐2‐one formed from different solvents

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

机译：三种（3-苯基-1h H H-1,2,4-三唑-5-基）-2HH -1-苯并吡喃-2-三种多晶型物，由不同溶剂形成

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The polymorphic study of 3‐(3‐phenyl‐1 H ‐1,2,4‐triazol‐5‐yl)‐2 H ‐1‐benzopyran‐2‐one, C 17 H 11 N 3 O 2 , was performed due to its potential biological activity and revealed three polymorphic modifications in the triclinic space group P , the monoclinic space group P 2 1 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.

机译：由于以下进行3-（3-苯基-1H -1,2,4-三元唑-5-Y1）-2H -1-苯并吡喃-2-1，C 17 H 11 N 3 O 2的多态性研究致其潜在的生物活性，并揭示了三级空间组P，单斜核空间组P 2 1和正交空间组PBCA的三种多态性修饰。这些多晶型物具有一列分层类型的晶体组织。所研究结构的分子之间的最强相互作用在π-系统之间堆叠，而N-H ... N和C-H ... O氢键连接堆叠柱形成层作为二级基本结构基序。在相邻层之间观察到C-H ...π氢键，并且它们在晶体结构的形成中的作用是最低的。多态修改之间的填充差异很小，并且可以仅使用基于对交互能量的比较来使用分析来识别。

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《Acta crystallographica. Section C, Structural chemistry.》 |2019年第6期|共10页
作者
Shishkina Svitlana V.; Konovalova Irina S.; Trostianko Pavlo V.; Geleverya Anna O.; Kovalenko Sergiy M.; Bunyatyan Natalya D.;
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作者单位

SSI `Institute for Single Crystals' NAS of Ukraine 60 Nauky ave. Kharkiv 61001 Ukraine;

SSI `Institute for Single Crystals' NAS of Ukraine 60 Nauky ave. Kharkiv 61001 Ukraine;

V. N. Karazin Kharkiv National University 4 Svobody sq. Kharkiv 61077 Ukraine;

V. N. Karazin Kharkiv National University 4 Svobody sq. Kharkiv 61077 Ukraine;

V. N. Karazin Kharkiv National University 4 Svobody sq. Kharkiv 61077 Ukraine;

Federal State Autonomous Educational Institution of Higher Education I. M. Sechenov First Moscow;

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正文语种 eng
中图分类晶体学;
关键词
polymorphic modifications; crystal structure; concomitant crystallization; pairwise interaction energy; 1‐benzopyran‐2‐one;

机译：多态性修饰;晶体结构;伴随结晶;成对相互作用能量;1-苯并吡喃-2-一;

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1. Three polymorphs of 3‐(3‐phenyl‐1 H H ‐1,2,4‐triazol‐5‐yl)‐2 H H ‐1‐benzopyran‐2‐one formed from different solvents [J] . Shishkina Svitlana V., Konovalova Irina S., Trostianko Pavlo V., Acta crystallographica. Section C, Structural chemistry. . 2019,第6期

机译：三种（3-苯基-1h H H-1,2,4-三唑-5-基）-2HH -1-苯并吡喃-2-三种多晶型物，由不同溶剂形成
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Three polymorphs of 3‐(3‐phenyl‐1 H H ‐1,2,4‐triazol‐5‐yl)‐2 H H ‐1‐benzopyran‐2‐one formed from different solvents

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