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Crystal and molecular structure of 2,6-bis(4 fluorobenzylidene)cyclohexanone

Ompraba, G and Rafi, ZA and Yogavel, M and Velmurugan, D and Sekar, K and Karthikeyan, E and Perumal, S and Choudhury, AR and Row, Guru TN (2003) Crystal and molecular structure of 2,6-bis(4 fluorobenzylidene)cyclohexanone. In: Crystal Research and Technology, 38 (9). p. 8.

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Abstract

The title compound, $C_20H_1_6F_2O$, crystallizes in triclinic system with P1 space group and the unit cell parameters are: a = 9.700(5), b = 11.834(6), c = 14.315(7) $A^o$, \alpha = 78.464(9), \beta = 74.394(8), \gamma = 86.186(9)°, V = 1551.0(1) $A^o$ 3 and Z = 4. The final R-factor is 4.8%. The cyclohexanone ring adopts a sofa conformation. The different ways of adjusting to steric repulsion results in significant differences between molecule A and B with respect to torsion angles. The steric repulsion between the aromatic groups and hydrogen atoms on the cyclohexanone ring causes increase of the values of bond angles at the C atoms joining the rings and rotation of the corresponding bond, at the expense of conjugation energy of the system. In addition to the van der Waals interactions, C-H...O, C-H...F and C-H...\pi interactions stabilize the molecular packing.

Item Type: Journal Article
Additional Information: The copyright belongs to WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Keywords: cyclohexanone;Benzylidine;Second harmonic generation;Crystal structure
Department/Centre: Division of Information Sciences > Supercomputer Education & Research Centre
Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Division of Information Sciences > BioInformatics Centre
Date Deposited: 04 Apr 2006
Last Modified: 27 Aug 2008 11:51
URI: http://eprints.iisc.ernet.in/id/eprint/6160

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