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oai:ojs.www.eurjchem.com:article/1650 2018-03-24T12:45:16Z eurjchem:ART driver

N-(Dibenzylcarbamothioyl)-3-methylbutanamide: Crystal structure, Hirshfeld surfaces and antimicrobial activity Gumus, Ilkay Gonca, Serpil Arslan, Birdal Keskin, Ebru Solmaz, Ummuhan Arslan, Hakan Thiourea derivative Antimicrobial activity Single crystal structure Molecular self-assembly Hirshfeld surface analysis Deformation electron density The compound N-(dibenzylcarbamothioyl)-3-methylbutanamide as a thiourea derivative was synthesized and structurally characterized by NMR and FT-IR spectroscopic techniques. The molecular structure of compound was also characterized by single crystal X-ray diffraction method. Crystal data for title compound C20H24N2OS: monoclinic, space group C2/c (no. 15), a = 19.6882(9) Å, b = 9.4045(4) Å, c = 19.5012(8) Å, β = 98.433(2)°, V = 3571.8(3) Å3, Z = 8, μ(CuKα) = 1.665 mm-1, 25057 reflections measured (9.168° ≤ 2Θ ≤ 144.196°), 3500 unique (Rint = 0.0322, Rsigma = 0.0200) which were used in all calculations. The final R1 was 0.0363 (I>2σ(I)) and wR2 was 0.0910 (all data). Intermolecular contacts obtained from X-ray single crystal diffraction study were also explored using both Hirshfeld surfaces and fingerprint plots. Hirshfeld surface analysis showed the occurrence of S···H, O···H and H···H contacts that display an important role to crystal packing stabilization of the thiourea derivative compound. In addition, the compound was evaluated for both their in-vitro antibacterial and antifungal activity. Atlanta Publishing House LLC 2017-12-31 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf text/plain https://www.eurjchem.com/index.php/eurjchem/article/view/1650 10.5155/eurjchem.8.4.410-416.1650 European Journal of Chemistry; Vol. 8 No. 4 (2017): December 2017; 410-416 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/1650/pdf_1650 https://www.eurjchem.com/index.php/eurjchem/article/view/1650/2602 Copyright (c) 2018 Authors