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<p>Crystal structure determination, molecular modeling and surface analysis studies of 2-(4,6-dihydropyren-3-yl)-1<em>H</em>-benzodimidazole</p>

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Title Statement <p>Crystal structure determination, molecular modeling and surface analysis studies of 2-(4,6-dihydropyren-3-yl)-1<em>H</em>-benzodimidazole</p>
 
Added Entry - Uncontrolled Name R, Manickam ; PG and Research Department of Physics, Government Arts College for Men (Autonomous), University of Madras, Nandanam, Chennai 600 035, India
R, Jagan ; Sophisticated Analytical Instrument Facility (SAIF), Indian Institute of Technology Madras, Chennai 600 036, India
Jagadeesan, Gajendran ; Department of Physics, Jeppiaar Engineering College, Jeppiaar Nagar, OMR, Chennai 600 119, India
G, Srinivasan ; PG and Research Department of Physics, Government Arts College for Men (Autonomous), University of Madras, Nandanam, Chennai 600 035, India
 
Uncontrolled Index Term Benzoimidazoles, crystal structure, anticancer, Hirshfeld Surfaces
 
Summary, etc. <p style="text-align: justify;">Benzoimidazole compound has been synthesized and structurally characterized by single crystal X-ray diffraction studies, molecular docking and Hirshfeld surface analysis. The title compound C23 H14 N2 crystallizes in the Orthorhombic crystal system with the crystallographic space group of Pna2<sub>1</sub> with cell parameters a = 9.4472(5)Å, b=9.0556(5)Å, c=18.3755(11)Å, V=1572.03(15)Å<sup>3</sup> and Z=4. The structure exhibits various intra and intermolecular interactions of the type N-H...N. Molecular docking studies of benzoimidazole compound have been executed with Cancer Osaka Thyroid kinease target protein which shows high binding affinity. In addition to this, Hirshfeld surface computational analysis have been carried out to analysis the hydrogen bond interaction. The major intermolecular contacts contributing to the Hirshfeld surface are H...H, H...N and H...C, respectively.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section B (IJC-B)
2021-12-20 11:23:07
 
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http://op.niscair.res.in/index.php/IJCB/article/view/36112
 
Data Source Entry Indian Journal of Chemistry -Section B (IJC-B); ##issue.vol## 60, ##issue.no## 12 (2021): Indian Journal of Chemistry- Section-B, (IJCB)
 
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