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

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。
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来源期刊
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.
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