Synthesis and Structural Analysis of 2-Cyanophenyl Phenacyl Ether
Journal Article
·
· Crystallography Reports
- Adıyaman University, Department of Chemistry (Turkey)
Molecular and crystal structure of 2-cyanophenyl phenacyl ether, C{sub 15}H{sub 11}O{sub 2}N, have been determined by single crystal X-ray diffraction study. The title compound is monoclinic, with a = 4.4334(4) Å, b = 10.7677(11) Å, c = 12.7779(11) Å, β = 99.806(8)°, Z = 2, sp. gr. P2{sub 1}. The crystal structure is stabilized by C–H···O inter-molecular interactions. In order to clarify the electron delocalization on the whole molecule and determine the active sites of the title compound, DFT calculations and NBO analysis were performed.
- OSTI ID:
- 22758296
- Journal Information:
- Crystallography Reports, Vol. 62, Issue 7; Other Information: Copyright (c) 2017 Pleiades Publishing, Inc.; Country of input: International Atomic Energy Agency (IAEA); ISSN 1063-7745
- Country of Publication:
- United States
- Language:
- English
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