Electron density study of 2H-chromene-2-thione

Munshi, Parthapratim and Row, Guru TN (2002) Electron density study of 2H-chromene-2-thione. In: Acta Crystallographica Section B, 58 (6). pp. 1011-1017.

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Abstract

The charge-density distribution in 2H-chromene-2-thione(2-thiocoumarin), $C_9H_6OS$, has been determined from X-ray diffraction data measured at 90 K using a CCD detector, to a resolution of sin ${\theta}/{\lambda}< 1.08 A^{-1}$. A multipolar-atom density model was fitted against 6908 reflections with I > 2\sigma(I ) [R(F) = 0.021, [R(F) = 0.022, goodness of fit = 1.81] in order to generate the difference Fourier maps. The topological properties of the molecular electron density in terms of the bond critical points and the evaluation of the dipole moment show that the molecular dipole moment in the crystal is higher than the corresponding value derived from theoretical calculations.

Item Type:	Journal Article
Publication:	Acta Crystallographica Section B
Publisher:	International Union of Crystallography
Additional Information:	Copyright of this article belongs to International Union of Crystallography.
Keywords:	Experimental electron density;2H-chromene-2-thione;Multipole model
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	06 Feb 2007
Last Modified:	19 Sep 2010 04:34
URI:	http://eprints.iisc.ac.in/id/eprint/9633

Available Versions of this Item

• Electron density study of 2H-chromene-2-thione. (deposited 06 Feb 2007) [Currently Displayed]
  • Addenda and errata: Electron density study of 2H-chromene-2-thione. (deposited 16 Oct 2008 05:18)

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