Qualitative and quantitative analysis of intermolecular interactions in xanthenedione derivatives

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dc.contributor.author Purushothaman, Gayathri
dc.contributor.author Thiruvenkatam, Vijay
dc.date.accessioned 2018-06-20T07:30:04Z
dc.date.available 2018-06-20T07:30:04Z
dc.date.issued 2018-07
dc.identifier.citation Purushothaman, Gayathri and Thiruvenkatam, Vijay, “Qualitative and quantitative analysis of intermolecular interactions in xanthenedione derivatives”, Acta Crystallographica Section C Structural Chemistry, DOI: 10.1107/S205322961800832X, vol. 54, no. 7, Jul. 2018. en_US
dc.identifier.issn 2053-2296
dc.identifier.uri https://repository.iitgn.ac.in/handle/123456789/3753
dc.identifier.uri http://dx.doi.org/10.1107/S205322961800832X
dc.description.abstract The existence of inter­molecular inter­actions and the conformational geometry adopted by mol­ecules are related to biological activity. Xanthenedione mol­e­cules are promising and emerging anti­oxidants and acetyl­cholinesterase inhibitors. To examine the role of different functional groups involved in the inter­molecular inter­actions and conformational geometries adopted in xan­thene­diones, a series of three substituted xanthenediones have been crystallized [9-(3-hy­droxy­phen­yl)-3,3,6,6-tetra­methyl-3,4,5,6,7,9-hexa­hydro-1H-xanthene-1,8(2H)-dione, C23H26O4, 9-(5-bromo-2-meth­oxy­phen­yl)-3,3,6,6-tetra­methyl-3,4,6,7-tetra­hydro-2H-xanthene-1,8(5H,9H)-dione, C24H27BrO4, and 3,3,6,6-tetra­methyl-9-(pyridin-2-yl)-3,4,6,7-tetra­hydro-2H-xanthene-1,8(5H,9H)-dione, C22H25NO3] and their inter­molecular inter­actions analyzed via Hirshfeld analysis. The results show that all the derivatives adopt the same structural conformation, where the central ring has a shallow boat conformation and the outer rings have a twisted boat conformation. The inter­molecular inter­actions in the mol­ecules are predominantly O—H...O, C—H...O and π–π inter­actions. The optimized structures of the derivatives from theoretical B3LYP/6-311G** calculations show a good correlation with the experimental structures. The lattice energy involved in the inter­molecular inter­actions has been explored using PIXELC. en_US
dc.description.statementofresponsibility by Gayathri Purushothaman and Vijay Thiruvenkatam
dc.format.extent vol. 54, no. 7
dc.language.iso en en_US
dc.publisher International Union of Crystallography en_US
dc.subject xanthenedione en_US
dc.subject inter­molecular inter­actions en_US
dc.subject crystal structure en_US
dc.subject conformational geometry en_US
dc.subject PIXELC en_US
dc.subject Hirshfeld analysis en_US
dc.subject 2D fingerprint plot en_US
dc.title Qualitative and quantitative analysis of intermolecular interactions in xanthenedione derivatives en_US
dc.type Article en_US
dc.relation.journal Acta Crystallographica Section C Structural Chemistry


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