ఆధునిక కెమిస్ట్రీ & అప్లికేషన్స్

నైరూప్య

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

Simplicio González-Montiel, Saray Baca-Téllez, Diego Martínez-Otero, Alejandro Álvarez-Hernández and Julián Cruz-Borbolla

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-ray diffraction studies shown that compound 1 crystallizes in a monoclinic space group P21/n with crystal parameters a=8.3970(3) Å, b=12.4566(2) Å, c=8.9251(3) Å; β=117.911(3)°, V=824.96(5) Å3 and z=2, and compound 2 exists in two monoclinic polymorphs (2a and 2b). Polymorph 2a crystals are in space group P21, with unit cell parameters a=5.3702(2) Å, b=14.4235(6) Å, c=15.4664(7) Å, β=119.97(9)°, V=1197.97(9) Å3 and z=2, while polymorph 2b crystals are in space group P21/c with unit cell parameters a=7.8312(3) Å, b=9.6670(4) Å, c=16.2962(5) Å, β=121.219(3)°; V=1210.12(7) Å3 and z=2. Variations in the crystal packing help to distinguish these two polymorphs via π-π and C−H•••π interactions. The 3D Hirshfeld surfaces and the associated 2D fingerprint plots have been performed to gain insight into the behavior of these interactions in compound 1 and polymorphs 2a and 2b.