Observation of a reversible isomorphous phase transition and an interplay of “σ-holes” and “π-holes” in Fmoc-Leu-ψ[CH2-NCS]

Rumpa Pal; Govindappa Nagendra; M. Samarasimhareddy; Vommina V. Sureshbabu; Tayur N. Guru Row

doi:10.1039/C4CC08751H

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Observation of a reversible isomorphous phase transition and an interplay of “σ-holes” and “π-holes” in Fmoc-Leu-ψ[CH₂-NCS]†

Rumpa Pal,^a Govindappa Nagendra,^b M. Samarasimhareddy,^b Vommina V. Sureshbabu^b and Tayur N. Guru Row*^a

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* Corresponding authors

^a Solid state and Structural Chemistry Unit, Indian Institute of Science, Bangalore-560012, India
E-mail: ssctng@sscu.iisc.ernet.in
Fax: +91-080-23601310

^b Peptide Research Laboratory, Department of Studies in Chemistry, Bangalore University, Bangalore-560001, India
E-mail: sureshbabuvommina@rediffmail.com

Abstract

Fmoc-Leu-ψ[CH₂NCS] undergoes a reversible isomorphous phase transition upon cooling. The crystal structure at 100 K displays a short N [double bond, length as m-dash] CS⋯NCS intermolecular interaction, which has been characterized based on experimental charge density analysis, as a stabilizing interaction with both σ-holes and π-holes acting cooperatively.

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DOI: https://doi.org/10.1039/C4CC08751H
Article type: Communication
Submitted: 03 Nov 2014
Accepted: 24 Nov 2014
First published: 24 Nov 2014

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Chem. Commun., 2015,51, 933-936

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Observation of a reversible isomorphous phase transition and an interplay of “σ-holes” and “π-holes” in Fmoc-Leu-ψ[CH₂-NCS]

R. Pal, G. Nagendra, M. Samarasimhareddy, V. V. Sureshbabu and T. N. Guru Row, Chem. Commun., 2015, 51, 933 DOI: 10.1039/C4CC08751H

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