4’-Metil-3-Fenilakrilofenon Bileşiğinin Moleküler ve Kristal Yapı Analizi

Bileşiğin kristal yapısı (C16H14O) 296 K’de tayin edildi. Tek kristal bileşiğin yapısı tek kristal X-ışını kırınımıyöntemi kullanılarak belirlendi. Kristal yapının birim hücre parametreleri a=14.9921(9) Å, b=9.8460(4) Å,c=17.5570(11) Å, α=90°, β=105.721(5)°, γ=90° ve Z=8’dir. Bileşik monoklinik yapıda kristalleşmiş olup uzaygrubu C 2/c’dir. Kristal yapıda moleküller arası C-H… O hidrojen bağları, (Bu C-H… O hidrojen bağları zayıfetkileşimli bağlardır) molekülleri üç boyutlu bir ağa bağlar. Bu zayıf etkileşimler, moleküllerin sentrosimetrikdimerik yapı oluşturmasına neden olur.

Molecular and Crystal Structure Analysis of 4'-Methyl-3- Phenylacrylophenone Compound

The crystal structure of the compound, (C16H14O), was determined at 296 K. The structure of the single crystal compound was determined using a single crystal X-ray diffraction method. The unit cell parameters of the crystal structure are a=14.9921(9) Å, b=9.8460(4) Å, c=17.5570(11) Å, α=90°, β=105.721(5)°, γ=90° and Z=8. The compound crystallizes in monoclinic space group C 2/c. In the crystal structure, intermolecular C-H…O hydrogen bonds link the molecules into a three-dimensional network. These weak interactions cause the molecules to form a centrosymmetric dimeric structure.

___

  • [1] Kapata P.C., Kapata N., Klinkenberg E., Grobusch M.P, Cobelens F. 2017. The prevalence of HIV among adults with pulmonary TB at a population level in Zambia, BMC infectious diseases, 17(1).(1
  • [2] Magiorakos A.P., Srinivasan A., Carey R.B., Carmeli Y., Falagas M.E., Giske C.E., Harbarth S., Hindler J.F., Kahlmeter G., Olsson B. 2012. Multidrugresistant, extensively drug-resistant and pandrug-resistant bacteria: an international expert proposal for interim standard definitions for acquired resistance, Clinical Microbiolgy and Infection, 18: 268-281.
  • [3] Tiwari R., Moraski G.C., Krchnak V., Miller P.A., Martinez M.C., Herrore E., Oliver A.G., Miller M.J. 2013. Thiolates chemically induce redox activation of BTZ043 and related potent nitroaromatic anti-tuberculosis agents. Journal of the American Chemical Society, 135: 3539-3549.
  • [4] Mahapatra D.K., Bharti S.K., Asati V. 2015. Chalcone scaffolds as antiinfective agents: Structural and molecular target perspectives. European Journal Medicinal Chemistry, 11: 496-524.
  • [5] Rabinovich D., Shakked Z. 1974. Optical Induction in Chiral Crystals. I. The Crystal and Molecular Structures of 4,4’-Dimethylchalcone, Acta Crystallographica Section B., B30: 2829-2834.
  • [6] Toda F., Tanaka K., Kato M. 1998. Stereoselective photodimerisation of chalcones in the molten state, J. Chem. Soc., Perkin Trans. 1, pp. 1315-1318.
  • [7] Treadwell E.M. 2006. 4-Methylchalcone. Acta Crystallographica Section E, E62: o5899-o5900.
  • [8] Rabinovich D. 1970. Topochemistry. Part XXX. Crystal and molecular structures of chalcone, Journal of the Chemical. Society. (B), pp. 11-16.
  • [9] Stoe C. 2002. X-Area(Version 1.18) ve X-Red32 (Version 1.04), Stoe ve Cie, Darmstadt, Germany.
  • [10] Farrugia L.J. 2012. WinGX and ORTEP for Windows: an update, Journal Applied Crystallography, 45: 849-854.
  • [11] Sheldrick G.M. 2015. SHELXT - Integrated space group and crystal structure determination, Acta Crystallographica Section A, A71, 3-8.
  • [12] Spek A.L. 2009. Structure validation in chemical crystallography, Acta Crystallographica Section D, D65: 148-155.
  • [13] Raghavendra S., Chidankumar C.S., Jayarama A., Dharmaprakash S.M. 2015. 1-[4- (methylsulfanyl) phenyl]-3-(4-nitropshenyl) prop-2-en-1-one: A reverse saturable absorption based optical limiter, Materials Chemistry and Physics, 149: 487-494.
  • [14] Ekbote A., Patil P.S., Maidur S.R., Chia T.S., Quah C.K. 2017. Structure and nonlinear optical properties of (E)-1-(4-aminophenyl)-3-(3-chlorophenyl) prop-2-en-1-one: A promising new D-p-A-p-D type chalcone derivative crystal for nonlinear optical devices, Journal of Molecular Structure, 1129: 239-247.
  • [15] Zainuri D.A., Arshad S., Khalib N.C., Razak I.A., Pillai R., Sulaiman S.F., Hashim N.S., Ooi K.L., Armakovic S., Armakovic S.J., Panicker C.Y., Alsenoy C.V. 2017. Synthesis, XRD crystal structure, spectroscopic characterization (FT-IR, 1H and 13C NMR), DFT studies, chemical reactivity and bond dissociation energy studies using molecular dynamics simulations and evaluation of antimicrobial and antioxidant activities of a novel chalcone derivative, (E)-1-(4- bromophenyl)-3-(4-iodophenyl)prop-2-en-1-one. Journal of Molecular Structure, 1128: 520-533.