Synthesis, Characterization, Crystal Structure, and Hirshfeld Surface Analysis of (2Z)-3-(methylsulfanyl)-2,3-diphenylprop 2-enenitrile

• Published in: Molecular Crystals and Liquid Crystals 2015-03, Vol.609 (1), p.140-154
• Main Authors: Vinayaka, A. C., Manjunath, R., Kumar, S. Madan, Abdoh, M. M., Sadashiva, M. P., Lokanath, N. K.
• Format: Article
• Language: English
• Subjects: Architecture; Chemical synthesis; Crystal structure; Crystallography; Crystals; Diffraction; Hirshfeld surfaces; intermolecular interaction; ketene thioacetal; Mass spectra; Mass spectrometry; Molecular structure; NMR; Nuclear magnetic resonance; Thermogravimetric analysis; Three dimensional; Unit cell
• ISSN: 1542-1406; 1563-5287; 1527-1943
• DOI: 10.1080/15421406.2014.950456

The title compound, C 16 H 13 NS (3) was synthesized and characterized by 1 H nuclear magnetic resonance (NMR), mass spectra (MS), infrared (IR), thermogravimetric analysis, differential scanning calorimeter (DSC) and finally the structure is confirmed by single crystal X-ray diffraction method. The compound 3 crystallizes in the monoclinic crystal system and space group C2/c, with crystal parameters, a = 10.99364(4) Å, b = 12.3517(3) Å, c = 20.1045(6) Å, β = 103.082(3) 0 , Z = 8, and V = 2647.30(14) Å 3 . The structure of the compound reveals that the intermolecular interactions of the type C-H...π, C- H...N, and S...S. The packing diagram of the molecules in the unit cell exhibit three-dimensional architecture. In addition inter contacts involved in intermolecular interactions are quantified using Hirshfeld surfaces analysis.