(E)-1-(1-Benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-3-phenyl­prop-2-en-1-one

The asymmetric unit of the title compound, C19H17N3O, contains two independent mol­ecules. In one mol­ecule, the essentially planar triazole ring [maximum deviation = 0.003 (2) Å] forms dihedral angles of 5.57 (12) and 87.51 (12)° with the two phenyl rings, while in the other mol­ecule [maximum deviation in triazole ring = 0.001 (2) Å] these angles are 1.55 (10) and 82.73 (11)°. The dihedral angles between the two phenyl rings in the two mol­ecules are 87.77 (13) and 81.22 (11)°. In the crystal, the independent mol­ecules are connected via a weak C—H⋯N hydrogen bond, forming dimers. Further stabilization is provided by weak C—H⋯π inter­actions

4-Benzyl-8-phenyl-1-thia-4-aza­spiro­[4.5]decan-3-one

In the title compound, C21H23NOS, the thia­zolidine ring adopts a twist conformation about one of its C—S bonds, while the cyclo­hexane ring has a chair conformation. The S and N atoms attached to the spiro C atom are in axial and equatorial orientations, respectively. The thia­zolidine ring forms dihedral angles of 86.24 (14) and 31.82 (15)° with the directly attached and remote terminal benzene rings, respectively. The dihedral angle between the two terminal benzene rings is 86.74 (14)°. In the crystal, the only significant directional inter­action is a weak C—H⋯π bond, which generates [010] chains

3-Benzyl-2-(furan-2-yl)-1,3-thia­zolidin-4-one

In the title compound, C14H13NO2S, the thia­zolidine ring is approximately planar with a maximum deviation of 0.112 (1) Å. The furan ring is disordered over two orientations, with an occupancy ratio of 0.901 (5):0.099 (5). The central thia­zolidine ring makes dihedral angles of 85.43 (8), 87.50 (11) and 87.9 (9)° with the phenyl ring and the major and minor components of the disordered furan ring, respectively. In the crystal, mol­ecules are connected by weak inter­molecular C—H⋯O hydrogen bonds, forming supra­molecular chains parallel to the b axis

Crystal structure and DFT studies of 4-(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-6-phenylpyrimidin-2-amine

199-208<span style="font-size:11.0pt;font-family: " times="" new="" roman","serif";mso-fareast-font-family:"times="" roman";mso-bidi-font-family:="" mangal;letter-spacing:-.1pt;mso-ansi-language:en-gb;mso-fareast-language:en-us;="" mso-bidi-language:hi"="" lang="EN-GB">The title compound (1) 4-(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-6-phenylpyrimidin-2-amine (C20H18N6) was synthesized and structurally characterized by elemental analysis, 1H NMR, 13C NMR and single crystal X-ray diffraction. The compound crystallizes as a colourless needle shaped in the monoclinic system, space group C 2/c with cell constants: a = 18.6636(6) Å, b = 9.8655(4) Å, c = 19.5249(7) Å, α = γ = 90.0˚, β = 107.900(2)˚, V = 3421.0(2) Å3, <span style="mso-bidi-font-family:Mangal; color:#111111">Z = 8. The molecular conformation is stabilized by an intra-molecular C–H…N hydrogen bond, which generates an S(6) ring motif. In the crystal, molecules are linked into one-dimensional infinite chains along c-axis by N—H···N hydrogen bond and C—H… π interactions involving the benzene ring attached to the triazole ring as an acceptor. These chains are alternately connected along a-axis by centro-symmetrically π­—π interactions [ring centroid (triazole) ring centroid (pyrimidine) distance = 3.721 (1) Å and ring centroid (pyrimidine)…ring centroid (benzene ring attached to pyrimidine ring) distance = 3.825 (1) Å] forming a two-dimensional supra molecular network. The molecular geometry was also optimized using density functional theory using (DFT/B3LYP) method with the 6-311G(d,p) basis set and compared with the experimental data. Mulliken population analyses on atomic charges and HOMO-LUMO energy levels of the title compound have been calculated. The charge energy distribution and site of chemical reactivity of molecules were obtained by mapping electron density iso-surface with electrostatic potential surfaces. The thermo dynamical properties of the title compound at different temperature have been calculated and corresponding relations between the properties and temperature have also been obtained.</span

Crystal structure and DFT studies of 4-(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-6-phenylpyrimidin-2-amine

The title compound (1) 4-(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-6-phenylpyrimidin-2-amine (C20H18N6) was synthesized and structurally characterized by elemental analysis, 1H NMR, 13C NMR and single crystal X-ray diffraction. The compound crystallizes as a colourless needle shaped in the monoclinic system, space group C 2/c with cell constants: a = 18.6636(6) Å, b = 9.8655(4) Å, c = 19.5249(7) Å, α = γ = 90.0˚, β = 107.900(2)˚, V = 3421.0(2) Å3, Z = 8. The molecular conformation is stabilized by an intra-molecular C–H…N hydrogen bond, which generates an S(6) ring motif. In the crystal, molecules are linked into one-dimensional infinite chains along c-axis by N—H···N hydrogen bond and C—H… π interactions involving the benzene ring attached to the triazole ring as an acceptor. These chains are alternately connected along a-axis by centro-symmetrically π­—π interactions [ring centroid (triazole) ring centroid (pyrimidine) distance = 3.721 (1) Å and ring centroid (pyrimidine)…ring centroid (benzene ring attached to pyrimidine ring) distance = 3.825 (1) Å] forming a two-dimensional supra molecular network. The molecular geometry was also optimized using density functional theory using (DFT/B3LYP) method with the 6-311G(d,p) basis set and compared with the experimental data. Mulliken population analyses on atomic charges and HOMO-LUMO energy levels of the title compound have been calculated. The charge energy distribution and site of chemical reactivity of molecules were obtained by mapping electron density iso-surface with electrostatic potential surfaces. The thermo dynamical properties of the title compound at different temperature have been calculated and corresponding relations between the properties and temperature have also been obtained

A facile, rapid, one-pot regio/stereoselective synthesis of 2-iminothiazolidin-4-ones under solvent/scavenger-free conditions

A rapid and efficient one pot solvent/scavenger-free protocol for the synthesis of 2-iminothiazolidin-4-ones has been developed. Interestingly, the regio/stereoselective synthesis affords the regioisomeric (Z)-3-alkyl/aryl-2-(2-phenylcyclohex-2-enylimino)thiazolidin-4-one as the sole product in good yield. The selectivities observed have been rationalized based on the relative magnitude of the allylic strains developed during the course of the reaction. This is the first report wherein the impact of allylic strains in directing the regiocyclization has been noted

3-Benzyl-2-phenyl-1,3-thiazolidin-4-one

In the title compound, C16H15NOS, the thiazolidine ring, which is essentially planar [maximum deviation = 0.071&amp;#8197;(2)&amp;#8197;&amp;#197;], makes dihedral angles of 88.01&amp;#8197;(8) and 87.21&amp;#8197;(8)&amp;#176; with the terminal phenyl rings. The dihedral angle between the phenyl rings is 49.45&amp;#8197;(5)&amp;#176;. In the crystal, molecules are linked by a weak intermolecular C&amp;#8212;H...O hydrogen bond, forming a supramolecular chain along the b axis. Furthermore, the crystal packing is stabilized by a weak C&amp;#8212;H...&amp;#960; interaction