Please use this identifier to cite or link to this item:
Full metadata record
DC FieldValueLanguage
dc.contributor.authorManickam, R-
dc.contributor.authorJagan, R-
dc.contributor.authorJagadeesan, G-
dc.contributor.authorSrinivasan, G-
dc.identifier.issn0975-0983(Online); 0376-4699(Print)-
dc.description.abstractBenzoimidazole 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 Pna21 with cell parameters a = 9.4472(5)Å, b=9.0556(5)Å, c=18.3755(11)Å, V=1572.03(15)Å3 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.en_US
dc.publisherNIScPR-CSIR, Indiaen_US
dc.sourceIJC-B Vol.60B(12) [December 2021]en_US
dc.subjectcrystal structureen_US
dc.subjectHirshfeld Surfacesen_US
dc.titleCrystal structure determination, molecular modeling and surface analysis studies of 2-(4,6-dihydropyren-3-yl)-1H-benzodimidazoleen_US
Appears in Collections:IJC-B Vol.60B(12) [December 2021]

Files in This Item:
File Description SizeFormat 
IJC (Section B), 60B, 1652-1658 (Dec,2021).pdf1.81 MBAdobe PDFView/Open

Items in NOPR are protected by copyright, with all rights reserved, unless otherwise indicated.