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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


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:


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

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