Water-mediated inter­molecular inter­actions in 1,2-O-cyclo­hexyl­idene-myo-inositol: a qu­anti­tative analysis

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dc.contributor.author Purushothaman, Gayathri
dc.contributor.author Juvale, Kapil
dc.contributor.author Kirubakaran, Sivapriya
dc.contributor.author Vemula, P. K.
dc.contributor.author Thiruvenkatam, Vijay
dc.date.accessioned 2016-12-17T08:59:54Z
dc.date.available 2016-12-17T08:59:54Z
dc.date.issued 2017-01
dc.identifier.citation Purushothaman, Gayathri; Juvale, Kapil; Kirubakaran, Sivapriya; Vemula, P. K. and Thiruvenkatam, Vijay, “Water-mediated inter­molecular inter­actions in 1,2-O-cyclo­hexyl­idene-myo-inositol: a qu­anti­tative analysis”, Acta Crystallographica Section C: Structural Chemistry, DOI: 10.1107/S2053229616018581, vol. 73, no. 1, pp. 20-27, Jan. 2017.
dc.identifier.issn 2053-2296
dc.identifier.uri http://repository.iitgn.ac.in/handle/123456789/2562
dc.identifier.uri https://doi.org/10.1107/S2053229616018581
dc.description.abstract The syntheses of new myo-inositol derivatives have received much attention due to their important biological activities. 1,2-O-Cyclo­hexyl­idene-myo-inositol is an important inter­mediate formed during the syntheses of certain myo-inositol derivatives. We report herein the crystal structure of 1,2-O-cyclo­hexyl­idene-myo-inositol dihydrate, C12H20O6·2H2O, which is an inter­mediate formed during the syntheses of myo-inositol phosphate derivatives, to demonstrate the participation of water mol­ecules and hy­droxy groups in the formation of several inter­molecular O-H...O inter­actions, and to determine a low-energy conformation. The title myo-inositol derivative crystallizes with two water mol­ecules in the asymmetric unit in the space group C2/c, with Z = 8. The water mol­ecules facilitate the formation of an extensive O-H...O hydrogen-bonding network that assists in the formation of a dense crystal packing. Furthermore, geometrical optimization and frequency analysis was carried out using density functional theory (DFT) calculations with B3LYP hybrid functionals and 6-31G(d), 6-31G(d,p) and 6-311G(d,p) basis sets. The theoretical and experimental structures were found to be very similar, with only slight deviations. The inter­molecular inter­actions were qu­anti­tatively analysed using Hirshfeld surface analysis and 2D (two-dimensional) fingerplot plots, and the total lattice energy was calculated. en_US
dc.description.statementofresponsibility by Gayathri Purushothaman, Kapil Juvale, Sivapriya Kirubakaran, P. K. Vemula and Vijay Thiruvenkatam
dc.format.extent vol. 73, no. 1, pp. 20-27
dc.language.iso en_US en_US
dc.publisher International Union of Crystallography en_US
dc.subject Geometry optimization en_US
dc.subject Crystal structure en_US
dc.subject Hirshfeld surface analysis en_US
dc.subject Lattice energy en_US
dc.subject Transmembrane signalling en_US
dc.subject Potential chemotherapeutic agent en_US
dc.subject Myo-inositol en_US
dc.title Water-mediated inter­molecular inter­actions in 1,2-O-cyclo­hexyl­idene-myo-inositol: a qu­anti­tative analysis en_US
dc.type Article en_US
dc.relation.journal Acta Crystallographica Section C: Structural Chemistry


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