Crystal structure and Hirshfeld surface analysis of 5-methyl-1,2,4-triazoio[1,5-a]pyrimiame

被引：8

作者：

Lahmidi, Sanae ^{[1
]}

Sebbar, Nada Kheira ^{[2
]}

Hokelek, Tuncer ^{[3
]}

Chkirate, Karim ^{[1
]}

Mague, Joel T. ^{[4
]}

Essassi, El Mokhtar ^{[1
]}

机构：

[1] Univ Mohammed 5, Fac Sci, Pole Competence Pharmacochim, Lab Chim Organ Heterocycl URAC 21, Av Ibn Battouta,BP 1014, Rabat, Morocco

[2] Univ Ibn Zohr, Fac Sci, Lab Chim Bioorgan Appl, Agadir, Morocco

[3] Hacettepe Univ, Dept Phys, TR-06800 Ankara, Turkey

[4] Tulane Univ, Dept Chem, New Orleans, LA 70118 USA

来源：

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS | 2018年 / 74卷

关键词：

crystal structure; triazole; pyrimidine; hydrogen bond; pi center dot center dot center dot pi-stacking; Hirshfeld surface analysis;

D O I：

10.1107/S2056989018016225

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

The nine-membered ring system of the title compound, C6H6N4, is essentially planar. In the crystal, molecules are linked via C-H-Trz center dot center dot center dot N-Trz, and C-H-Pyrm center dot center dot center dot N-Trz (Trz = triazole and Pyrm = pyrimidine) hydrogen bonds together with weaker C-H-Pyrm center dot center dot center dot N(Pyrm )hydrogen bonds to form layers parallel to ((1) over bar 02). The layers are further connected by pi-pi-stacking interactions between the nine-membered ring system [centroid-centroid = 3.7910 (8) angstrom], forming oblique stacks along the a-axis direction. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H center dot center dot center dot N/N center dot center dot center dot H (40.1%), H center dot center dot center dot H (35.3%), H center dot center dot center dot C/C center dot center dot center dot H (9.5%), N center dot center dot center dot C/C center dot center dot center dot N (9.0%), N center dot center dot center dot N (3.1%) and C center dot center dot center dot C (3.0%) interactions and that hydrogen-bonding and van der Waals interactions are the dominant interactions in the crystal packing. No significant C-H center dot center dot center dot pi interactions are observed.

引用

页码：1833 / +

页数：9

共 24 条

[1] Synthesis and biological evaluation of thieno [2′,3′:4,5]pyrimido[1,2-b][1,2,4]triazines and thieno[2,3-d][1,2,4]triazolo[1,5-a]pyrimidines as anti-inflammatory and analgesic agents [J].