Structural, Hirshfeld surface and three-dimensional interaction energy studies of 2-(6-iodo-4-oxo-3,4dihydroquinazolin-3-yl)ethanesulfonyl fluoride

被引：2

作者：

Ganesha, D. P. ^{[1
]}

Sreenatha, N. R. ^{[2
]}

Shankara, S. R. ^{[3
]}

Lakshminarayana, B. N. ^{[1
]}

机构：

[1] Adichunchanagiri Inst Technol, Dept Engn Phys, Chikkamagaluru 577102, Karnataka, India

[2] Govt Engn Coll, Dept Phys, BM Rd, Hassan 573201, Karnataka, India

[3] BGS Inst Technol, Dept Engn Phys, Bg Nagara, Karnataka, India

来源：

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS | 2023年 / 79卷

关键词：

Single-crystal structure; C-(HN)-N-. .; and C-(HO)-O-. . . hydrogen bonds; (IO)-O-. . . halogen; bond; Hirshfeld surface; intermolecular energies; CRYSTAL-STRUCTURE;

D O I：

10.1107/S205698902201221X

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

In the crystal, molecules of the title compound, C10H8FIN2O3S, are connected through C-(HN)-N-. . . and C-(HO)-O-. . . hydrogen bonds, (IO)-O-. . . halogen bonds, pi-pi stacking interactions between the benzene and pyrimidine rings, and edge- toedge electrostatic interactions, as shown by the analysis of the Hirshfeld surface and two-dimensional fingerprint plots, as well as intermolecular interaction energies calculated using the electron-density model at the HF/3-21 G level of theory.

引用

页码：65 / +

页数：9

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