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

Study of the reactivity of squarylferrocenes. Addition of amines and aminoesters

Effect of TiO2Al2O3 SolGel Supports on the Superficial Ni and Mo Species in Oxidized and Sulfided Ni...

Phenylboronic acid catalyzed-cyanide promoted, one-pot synthesis of 2-(2-hydroxyphenyl)benzoxazole d...

The Structural Chemistry of N-Monolithium Borazines

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

Structural studies of spiroarsoranes derived from 2-aminophenols

Further insight into three center hydrogen bonding. Participation in tautomeric equilibria of hetero...

Synthesis, crystal structures, and quadratic nonlinear optical properties in a series of pushpull bo...

Aroylthioureas: new organic ionophores for heavy-metal ion selective electrodes

Synthesis and Study of Monomeric and Dimeric Boronates by Spectroscopic Methods and X-ray Crystallog...