Synthesis and Crystal Structure of a Compound with Two Conformational Isomers: 2-(2,6-Difluorobenzamido)-4-methyl-N–o-tolylthiazole-5-carboxamide

Abstract

AbstractThe single crystal of the title compound (C 19 H 15 F 2 N 3 O 4 S) with two conformational isomers was obtained from the solution of the title compound dissolved in the ethyl acetate by slow evaporation at room temperature. The crystal is Orthorhombic, space group Pca2(1) with a = 21.840(2) A, b = 7.5321(8) A, c = 22.365(2) A, α = 90.00°, β = 90.00°, γ = 90.00°, empirical formula is C 38 H 30 F 4 N 6 O 4 S 2 , Mr = 774.80, V = 3,679.2(6) A 3 , Z = 4, D c = 1.399 g/cm 3 , μ(MoKα) = 0.215 mm −1 , F(000) = 1,600, S = 1.032, the final R = 0.0328, wR 2 = 0.0811 for 4,708 observed reflections with I > 2σ(I). In the unit cell, there are two independent molecules having only slightly different bond lengths, torsion angles and the corresponding dihedral angles of the two molecules are also different. In the crystal structure, molecules are linked through aromatic π-π stacking and intermolecular N-H···N hydrogen bonds interactions, forming 1D chain structure.Graphical AbstractThe single crystal of the title compound (C 19 H 15 F 2 N 3 O 4 S) with two conformational isomers was obtained from the solution of the title compound dissolved in the ethyl acetate by slow evaporation at room temperature. The crystal is Orthorhombic, space group Pca2(1). In the unit cell, there are two independent molecules having only slightly different bond lengths, torsion angles and the corresponding dihedral angles of the two molecules are also different. In the crystal structure, molecules are linked through aromatic π-π stacking and intermolecular N-H···N hydrogen bonds interactions, forming 1D chain structure. [IMAGE]