Structural characterization, 3D-interaction energy and in-vitro antimicrobial studies of 1-(2-chloroacetyl)-3,5-dimethyl-2,6-bis(3,4,5-trimethoxyphenyl)piperidin-4-one

被引：2

作者：

Ganesha, D. P. ^{[1
,2
]}

Nizamuddin, Syed ^{[3
]}

Sreenatha, N. R. ^{[4
]}

Gnanendra, C. R. ^{[3
,5
]}

Lakshminarayana, B. N. ^{[1
,5
]}

机构：

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

[2] Rajeev Inst Technol, Dept Phys, Hassan 573201, Karnataka, India

[3] Adichunchanagiri Inst Technol, Dept Chem, Chikkamagaluru 577102, Karnataka, India

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

[5] Adichunchanagiri Inst Technol, Phys, Kadur Main Rd, Chikkamagaluru 577102, India

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2023年 / 1274卷

关键词：

Piperidine; XRD; Twist-boat conformation; In-vitro antimicrobial; Hirshfeld surfaces; 3D interaction energies; HIRSHFELD SURFACE-ANALYSIS; CRYSTAL-STRUCTURE; BIOLOGICAL EVALUATION; PIPERIDIN-4-ONE; ANTIBACTERIAL; VALIDATION;

D O I：

10.1016/j.molstruc.2022.134462

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The synthesized title compound 1-(2-chloroacetyl)-3,5-dimethyl-2,6-bis(3,4,5-trimethoxyphenyl) piperidin-4-one was characterized by IR, 1H-NMR, and single crystal XRD analysis. The X-ray diffraction analysis shows that it was crystallizes in a triclinic system with the space group P-1. In the structure, the piperidine moiety adopts a twist-boat conformation. The crystal structure exhibits both inter and intra-molecular interactions of the type C-H middotmiddotmiddotO. The intermolecular interactions are investigated by Hirshfeld surface analysis. B3LYP/6-31G(d,p) is used to calculate 3D interaction energies. Besides this, for the title compound, the antimicrobial tests also were performed.(c) 2022 Elsevier B.V. All rights reserved.

引用

页数：9

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