| Affiliation: | (1) Department of Physics, Faculty of Arts and Sciences, Dokuz Eylül University, Buca, 35160-İzmir, Turkey;(2) Department of Chemistry, Faculty of Arts and Sciences, Uludağ University, Görükle, 16059-Bursa, Turkey;(3) Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, Kurupelit, 55139-Samsun, Turkey |
| Abstract: | 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) Å, b = 9.0372(5) Å, c = 15.5964(14) Å, β = 96.926(7)∘, Z = 4, Dx = 1.42 g/cm3, μ (Mo-Kα) = 0.105 mm−1, and space group is P 21/c. The structure was solved by direct methods and refined to a final R = 0.036 for 1894 reflections with I > 4σ (I). The crystal structure is stabilized by C–H⋅sO type inter-molecular, C–H⋅sN and C–H⋅sO type intra-molecular, π–π stacking and edge to face (C–H⋅s π-ring) interactions. To enlighten conformational flexibility of the title molecule, selected two torsion angles are varied from −180∘ to +180∘ in every 10∘ separetely and then molecular energy profile is calculated and construed. |
