Crystal structure and Hirshfeld surface analysis of N-(2-chlorophenylcarbamothioyl)-4-fluorobenzamide and N-(4-bromophenylcarbamothioyl)-4-fluorobenzamide

被引：1

作者：

Akhter, Sidra ^{[1
]}

Choudhary, Muhammad Iqbal ^{[1
]}

Siddiqui, Hina ^{[1
]}

Yousuf, Sammer ^{[1
]}

机构：

[1] Univ Karachi, Int Ctr Chem & Biol Sci, HEJ Res Inst Chem, Karachi 75270, Pakistan

来源：

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS | 2019年 / 75卷

关键词：

Thiourea; benzamide derivative; crystal structure; Hirshfeld surface; X-RAY-DIFFRACTION; IN-SILICO DOCKING; COPPER(II) COMPLEXES; THIOUREA; ANTIBACTERIAL; NICKEL(II); ENERGIES;

D O I：

10.1107/S2056989019008569

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

The title compounds, C14H10ClFN2OS (1) and C14H10BrFN2OS (2), were synthesized by two-step reactions. The dihedral angles between the aromatic rings are 31.99 (3) and 9.17 (5)degrees for 1 and 2, respectively. Compound 1 features an intramolecular bifurcated N-H center dot center dot center dot(O,Cl) link due to the presence of the ortho-Cl atom on the benzene ring, whereas 2 features an intramolecular N-H center dot center dot center dot O hydrogen bond. In the crystal of 1, inversion dimers linked by pairs of N-H center dot center dot center dot S hydrogen bonds generate R-2(2)(8) loops. The extended structure of 2 features the same motif but an additional weak C-H center dot center dot center dot S interaction links the inversion dimers into [100] double columns. Hirshfeld surface analyses indicate that the most important contributors towards the crystal packing are H center dot center dot center dot H (26.6%), S center dot center dot center dot H/H.center dot S (13.8%) and Cl center dot center dot center dot H/H center dot center dot center dot Cl (9.5%) contacts for 1 and H center dot center dot center dot H (19.7%), C center dot center dot center dot H/H center dot center dot center dot C (14.8%) and Br center dot center dot center dot H/H center dot center dot center dot Br (12.4%) contacts for 2.

引用

页码：1026 / +

页数：12

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