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Başlık: Crystallographic and conformational analysis of 2-methyl-3-(2-nitro-phenyl)-4-phenyl-[1,2,4]oxadiazolidin-5-one
Yazarlar: Karabıyık, Hasan
Aygün, Muhittin
Kazak, Canan
Uludağ Üniversitesi/Fen-Edebiyat Fakültesi/Kimya Bölümü.
Coşkun, Necdet
7004177880
Anahtar kelimeler: Crystallography
Spectroscopy
Crystal structure
Nitrones
AM1
Conformational analysis
1,3-dipolar cycloaddition
Imidazoline 3-oxides
Diastereoselective addition
Regio
Yayın Tarihi: Ağu-2005
Yayıncı: Springer/Plenum Publishers
Atıf: Karabıyık, H. vd. (2005). "Crystallographic and conformational analysis of 2-methyl-3-(2-nitro-phenyl)-4-phenyl-[1,2,4]oxadiazolidin-5-one". Journal of Chemical Crystallography, 35(8), 577-582.
Özet: Molecular and crystal structure of 2-methyl-3-(2-nitro-phenyl)-4-phenyl-[1,2,4]oxadiazolidin-5-one, C15H13N3O4, have been determined by single crystal X-ray diffraction Study. The title compound is monoclinic, with a = 10.0313(8) angstrom, b = 9.0372(5) angstrom, c = 15.5964(14) angstrom, beta = 96.926(7)degrees, Z = 4, D-x = 1.42 g/cm(3), mu (Mo-K-alpha) = 0.105 mm(-1), and space group is P 2(1)/c. The structure was solved by direct methods and refined to a final R = 0.036 for 1894 reflections with I > 4 sigma(I). The crystal structure is stabilized by C-H center dot center dot center dot O type inter-molecular, C-H center dot center dot center dot N and C-H center dot center dot center dot O type intra-molecular, pi-pi stacking and edge to face (C-H center dot center dot center dot pi-ring) interactions. To enlighten conformational flexibility of the title molecule, selected two torsion angles are varied from - 180 degrees to +180 degrees in every 10 degrees separetely and then molecular energy profile is calculated and construed.
URI: https://doi.org/10.1007/s10870-005-2859-3
https://link.springer.com/article/10.1007/s10870-005-2859-3
http://hdl.handle.net/11452/25202
ISSN: 1074-1542
1572-8854
Koleksiyonlarda Görünür:Scopus
Web of Science

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