Crystal Structure and Conformational Analysis of 4-[(<Emphasis Type="Italic">p</Emphasis>-<Emphasis Type="Italic">N</Emphasis>,<Emphasis Type="Italic">N</Emphasis>-Dimethylamino)Benzylidene]-2-Phenyloxazole-5-One |
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Authors: | Resul Sevinçek Muhittin Aygün Serap Alp Canan Kazak |
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Institution: | 1.Department of Physics, Faculty of Science,Dokuz Eylül University,Izmir,Turkey;2.Department of Chemistry, Faculty of Science,Dokuz Eylül University,Izmir,Turkey;3.Department of Physics, Faculty of Arts & Sciences,Ondokuz May?s University,Samsun,Turkey |
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Abstract: | Abstract Molecular and crystal structure of 4-(p-N,N-dimethylamino)benzylidene]-2-phenyloxazol-5-one, C18H16N2O2, have been determined by single crystal X-ray diffraction study. The title compound is monoclinic, with a = 12.1704(23) ?, b = 3.9810(5) ?, c = 30.9603(56) ?, β = 101.176(15)°, Z = 4, D
x = 1.32 g/cm3, μ(Mo Kα) = 0.087 mm−1, and space group is P121/c1. The structure was solved by direct methods and refined to a final R = 0.047 for 3166 reflections with I > 2σ(I). The crystal structure is stabilized by C–H⋯O and C–H⋯N type intra-molecular, C–H⋯O type inter-molecular interactions. To
enlighten the flexibility and the geometric isomerism (E or Z) of the title compound, the selected torsion angle is varied from −180 to 180° in every 10° separately and molecular energy
profile is calculated and analyzed. |
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