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Crystal Structure and Conformation of 1, 6-Dioxa[6.5]orthocyclophane-13,16-diene-15-one

Sampath, N and Aravindhan, S and Ponnuswamy, MN and Raj, Amal A and Raghunathan, R and Nethaji, M (2006) Crystal Structure and Conformation of 1, 6-Dioxa[6.5]orthocyclophane-13,16-diene-15-one. In: Molecular Crystals and Liquid Crystals, 451 . pp. 141-149.

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1,6-Dioxa [6.5] orthocyclophane-13, 16-diene-15-one[DOCD] crystallizes in triclinic P (I) over bar space group and the relevant crystal data are: a = 7.577( 3) $\AA$, b = 10.425( 5) $\AA$, c = 10.935( 5) $\alpha$, $\AA$ = 87.89( 1)degrees, $\beta$ = 78.13( 1)degrees, $\gamma$ = 78.87( 1)degrees, V = 829.4( 6) $\AA(^3)$, Z = 2, D-$_c_a_l$ = 1.283 Mg/m(3). The structure was solved by direct methods and refined by least-squares procedures to a final R-value of 0.0466. The structure is 15-mer whose maximum internal cavity diameter was found to be 6.44 $\AA$. The butyl group adopts a zigzag conformation. The crystal structure is stabilized by $C-\cdot\cdot\cdot{O}$ types of hydrogen bondings and $C-H\cdot\cdot\cdot{\pi}$ weak interactions in addition to van der Waals forces.

Item Type: Journal Article
Publication: Molecular Crystals and Liquid Crystals
Publisher: Taylor & Francis
Additional Information: Copyright of this article belongs to Taylor & Francis.
Keywords: conformation;cyclophane;DOCD;hydrogen bondings;macrocycli
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 30 May 2006
Last Modified: 27 Aug 2008 12:05
URI: http://eprints.iisc.ac.in/id/eprint/7121

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