Producción Científica Profesorado

Crystal Structure and Hirshfeld Surface Analysis of 1,2-Bis((2-(Bromomethyl)Phenyl)Thio)Ethane and Two Polymorphs of 1,2-Bis((2-((Pyridin-2-ylthio)Methyl)Phenyl)Thio)Ethane



Alvarez Hernandez, Alejandro

2015

Simplicio González-Montiel, Saray Baca-Téllez, Diego Martínez-Otero, Alejandro Álvarez-Hernández and Julián Cruz-Borbolla. Crystal Structure and Hirshfeld Surface Analysis of 1,2-Bis((2-(Bromomethyl)Phenyl)Thio)Ethane and Two Polymorphs of 1,2-Bis((2- ((Pyridin-2-ylthio)Methyl)Phenyl)Thio)Ethane, Mod Chem Appl 2015, 3:2 doi: http://dx.doi.org/10.4172/2329-6798.1000154


Abstract


1,2-Bis((2-(bromomethyl)phenyl)thio)ethane (1) and 1,2-bis((2-((pyridin-2-ylthio)methyl)phenyl)thio)ethane(2) were prepared and characterized by IR and NMR spectroscopy and single-crystal X-ray crystallography. X-raydiffraction studies shown that compound 1 crystallizes in a monoclinic space group P21/n with crystal parametersa=8.3970(3) Å, b=12.4566(2) Å, c=8.9251(3) Å; ?=117.911(3), V=824.96(5) Å3 and z=2, and compound 2 existsin two monoclinic polymorphs (2a and 2b). Polymorph 2a crystals are in space group P21, with unit cell parametersa=5.3702(2) Å, b=14.4235(6) Å, c=15.4664(7) Å, ?=119.97(9), V=1197.97(9) Å3 and z=2, while polymorph 2b crystalsare in space group P21/c with unit cell parameters a=7.8312(3) Å, b=9.6670(4) Å, c=16.2962(5) Å, ?=121.219(3);V=1210.12(7) Å3 and z=2. Variations in the crystal packing help to distinguish these two polymorphs via ?-? andC?H???? interactions. The 3D Hirshfeld surfaces and the associated 2D fingerprint plots have been performed to gaininsight into the behavior of these interactions in compound 1 and polymorphs 2a and 2b



Producto de Investigación




Artículos relacionados

X-ray crystallographic study of neutral boron chelates with ?-diketones and tropolone

O-benzyl-N-(2-furoyl)thiocarbamate

Diastereomeric C-glycosyloxanthrones from picramnia antidesma

Diastereoselective Synthesis of Spiro-?-lactams via Staudinger Reaction

Synthesis of New Chiral Derivatives of N,N?-Dimethylpropyleneurea (DMPU) and Examination of Their In...

Synthesis of nitrogen-, oxygen- and sulphur-containing tripodal ligands with a trimethylbenzene core...

An efficient potassium cyanide-promoted synthesis of 2-arylbenzoxazoles from [4.3.0]boron heterobicy...

Stereoselective addition of allylmagnesium chloride to the CN bond of [4.3.0] boron heterobicycles

Et3B, an Efficient Mediator for Xanthate Transfer Based Radical Processes

New boronates prepared from 2,4-pentanedione derived ligands of the NO2 and N2O2 type comparison to...