4-[(1E )-({[(Benzyl-sulfan-yl)methane-thio-yl]amino}-imino)-meth-yl]benzene-1,3-diol chloro-form hemisolvate: crystal structure, Hirshfeld surface analysis and computational study

Acta Crystallographica. Section E, Crystallographic Communications
Nadia Liyana KhairuanuarEdward R T Tiekink

Abstract

The title hydrazine carbodi-thio-ate chloro-form hemisolvate, 2C15H14N2O2S2·CHCl3, comprises two independent hydrazine carbodi-thio-ate mol-ecules, A and B, and a chloro-form mol-ecule; the latter is statistically disordered about its mol-ecular threefold axis. The common features of the organic mol-ecules include an almost planar, central CN2S2 chromophore [r.m.s. deviation = 0.0203 Å (A) and 0.0080 Å (B)], an E configuration about the imine bond and an intra-molecular hydroxyl-O-H⋯N(imine) hydrogen bond. The major conformational difference between the mol-ecules is seen in the relative dispositions of the phenyl rings as indicated by the values of the dihedral angles between the central plane and phenyl ring of 71.21 (6)° (A) and 54.73 (7)° (B). Finally, a difference is seen in the disposition of the outer hydroxyl-H atoms, having opposite relative orientations. In the calculated gas-phase structure, the entire mol-ecule is planar with the exception of the perpendicular phenyl ring. In the mol-ecular packing, the A and B mol-ecules assemble into a two-mol-ecule aggregate via N-H⋯S hydrogen bonds and eight-membered {⋯HNCS}2 synthons. The dimeric assemblies are connected into supra-molecular chains via hydroxyl-O-H⋯O(hydrox-yl)...Continue Reading

References

Sep 24, 1999·European Journal of Pharmaceutical Sciences : Official Journal of the European Federation for Pharmaceutical Sciences·S N PandeyaE DeClercq
Nov 8, 2008·Physical Chemistry Chemical Physics : PCCP·Jeng-Da Chai, Martin Head-Gordon
Apr 17, 2010·Journal of the American Chemical Society·Erin R JohnsonWeitao Yang
Apr 26, 2011·Journal of Chemical Theory and Computation·Julia Contreras-GarcíaWeitao Yang
Apr 26, 2014·Chemical Communications : Chem Comm·Chien Ing YeoEdward R T Tiekink
Oct 24, 2014·The Journal of Physical Chemistry. a·Cecilie L AndersenHenrik G Kjaergaard
Dec 30, 2014·Acta Crystallographica. Section A, Foundations and Advances·George M Sheldrick
Jan 9, 2015·Acta Crystallographica. Section C, Structural Chemistry·George M Sheldrick
Mar 24, 2016·Acta Crystallographica. Section E, Crystallographic Communications·M S BegumE Zangrando
Jul 5, 2016·Acta Crystallographica. Section E, Crystallographic Communications·Enis Nadia Md YusofThahira B S A Ravoof
Apr 25, 2017·Acta Crystallographica. Section E, Crystallographic Communications·Enis Nadia Md YusofEdward R T Tiekink
Mar 15, 2019·Acta Crystallographica. Section E, Crystallographic Communications·Sang Loon TanEdward R T Tiekink
Feb 20, 2020·Acta Crystallographica. Section E, Crystallographic Communications·Aqilah Fasihah RusliEdward R T Tiekink

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BETA
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NCIPLOT
Gaussian16

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