Synthesis, Molecular and Crystal Structure Analysis of 1-(4-Methylbenzenesulfonyl)indole-3-carbaldehyde and DFT Investigation of Its Rotational Conformers

Two independent molecules that differ in terms of rotation about the central S-N bond comprise the asymmetric unit of the title compound 1. The molecules have a V-shape with the dihedral angles between the fused ring system and benzene ring being 79.08(6)° and 72.83(5)°, respectively. The packing i...

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Bibliographic Details
Main Authors: Julio Zukerman-Schpector, Lucas Sousa Madureira, Glaudeston Dutra Wulf, Hélio A. Stefani, Stanley N. S. Vasconcelos, Seik Weng Ng, Edward R. T. Tiekink
Format: Article
Language:English
Published: MDPI AG 2014-02-01
Series:Molecules
Subjects:
DFT
IRC
Online Access:http://www.mdpi.com/1420-3049/19/2/1990