Crystal structure, Hirshfeld surface analysis and DFT study of N-(2-amino-5-methylphenyl)-2-(5-methyl-1H-pyrazol-3-yl)acetamide

被引：5

作者：

Al Ati, Gamal ^{[1
]}

Chkirate, Karim ^{[1
]}

Mague, Joel T. ^{[2
]}

Abad, Nadeem ^{[3
]}

Achour, Redouane ^{[1
]}

Essassi, El Mokhtar ^{[1
]}

机构：

[1] Mohammed V Univ, Fac Sci, Pharmacochem Competence Ctr, Lab Heterocycl Organ Chem URAC 21, Av Ibn Battouta,BP 1014, Rabat, Morocco

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

[3] Al Baydha Univ, Fac Educ & Sci, Dept Biochem, Sanaa, Yemen

来源：

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS | 2021年 / 77卷

关键词：

crystal structure; pyrazolylacetamide; hydrogen bond; ACETAMIDE; COMPLEXES; CO(II); ENERGY;

D O I：

10.1107/S205698902100503X

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

The title molecule, C13H16N4O, adopts an angular conformation. In the crystal a layer structure is generated by N-H center dot center dot center dot O and N-H center dot center dot center dot N hydrogen bonds together with C-H center dot center dot center dot pi(ring) interactions. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H center dot center dot center dot H (53.8%), H center dot center dot center dot C/C center dot center dot center dot H (21.7%), H center dot center dot center dot N/N center dot center dot center dot H (13.6%), and H center dot center dot center dot O/O center dot center dot center dot H (10.8%) interactions. The optimized structure calculated using density functional theory (DFT) at the B3LYP/6-311 G(d,p) level is compared with the experimentally determined structure in the solid state. The calculated HOMO-LUMO energy gap is 5.0452 eV.

引用

页码：638 / +

页数：12

共 27 条

[1] Crystal structure, Hirshfeld surface analysis and DFT study of 1-ethyl-3-phenyl-1,2-dihydro-quinoxalin-2-one [J].