Crystal structure, Hirshfeld surface analysis, DFT and the molecular docking studies of 3-(2-chloroacetyl)-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-09-01 DOI:10.1107/S2056989024008302

Sivagnanam Divyabharathi , Anjalai Ramachandran Karthiga , Rajans Reshwen Shalo , Krishnan Rajeswari , Thankakan Vidhyasagar , Sivashanmugam Selvanayagam

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引用次数: 0

Abstract

In the bicyclic title compound, C₃₃H₂₉ClN₂O₂, the two piperidine rings of the diazabicylco moiety adopt distorted-chair conformations.

In the title compound, C₃₃H₂₉ClN₂O₂, the two piperidine rings of the diazabicyclo moiety adopt distorted-chair conformations. Intermolecular C—H⋯π interactions are mainly responsible for the crystal packing. The intermolecular interactions were quantified and analysed using Hirshfeld surface analysis, revealing that H⋯H interactions contribute most to the crystal packing (52.3%). The molecular structure was further optimized by density functional theory (DFT) at the B3LYP/6–31 G(d,p) level and is compared with the experimentally determined molecular structure in the solid state.

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3-(2-氯乙酰基)-2,4,6,8-四苯基-3,7-二氮杂双环[3.3.1]壬烷-9-酮的晶体结构、Hirshfeld 表面分析、DFT 和分子对接研究

在双环标题化合物 C33H29ClN2O2 中，二氮杂双环分子的两个哌啶环呈扭曲的椅子构象。分子间的 C-H⋯π 相互作用是晶体堆积的主要原因。利用 Hirshfeld 表面分析法对分子间相互作用进行了量化和分析，结果表明 H⋯H 相互作用对晶体堆积的影响最大（52.3%）。通过密度泛函理论（DFT）在 B3LYP/6-31 G(d,p) 水平上进一步优化了分子结构，并与实验测定的固态分子结构进行了比较。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Acta Crystallographica Section E: Crystallographic Communications Chemistry-Chemistry (all)

CiteScore

1.90

自引率

0.00%

发文量

351

审稿时长

3 weeks

期刊介绍： Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.

Crystal structure, Hirshfeld surface analysis, DFT and the mol­ecular docking studies of 3-(2-chloro­acet­yl)-2,4,6,8-tetra­phenyl-3,7-di­azabicyclo­[3.3.1]nonan-9-one

Abstract

Crystal structure, Hirshfeld surface analysis, DFT and the molecular docking studies of 3-(2-chloroacetyl)-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one