# 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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## Abstract

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 http://dx.doi.org/10.1080/15421409100236... Copyright of this article belongs to Taylor & Francis. conformation;cyclophane;DOCD;hydrogen bondings;macrocycli Division of Chemical Sciences > Inorganic & Physical Chemistry 30 May 2006 27 Aug 2008 12:05 http://eprints.iisc.ernet.in/id/eprint/7121