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Selvakumar R.,University of Madras | Bakthadoss M.,University of Madras | Bakthadoss M.,Pondicherry University | Vijayakumar S.,Sri Balaji Chokkalingam Engineering College | Murugavel S.,Vellore Institute of Technology
Acta Crystallographica Section E: Structure Reports Online | Year: 2013

In the title compound, C18H17NO3S, the thiazepine ring adopts a slightly distorted twist-boat conformation. The dihedral angle between the mean plane of the benzothiazepin ring system and the benzene ring is 60.3 (1)°. In the crystal, molecules are linked by two pairs of inversion-related N - H⋯O and C - H⋯O hydrogen bonds, generating alternating R 2 2(8) and R 2 2(6) ring motifs, respectively, in a zigzag supramolecular chain that runs along the c axis. These chains stack along the a axis via S⋯C [3.424 (2) Å] contacts. A three-dimensional supramolecular network is consolidated by C - H⋯π and π-π interactions [inter-centroid distance between dimethoxybenzene rings = 3.815 (1) Å]. The crystal studied was a non-merohedral twin, with a refined value of the minor twin fraction of 0.2477 (6). Source


Murugavel S.,Vellore Institute of Technology | Vijayakumar S.,Sri Balaji Chokkalingam Engineering College | Nagarajan S.,Madurai Kamaraj University | Ponnuswamy A.,Madurai Kamaraj University
Journal of the Chilean Chemical Society | Year: 2015

The title compound 1, 4-(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine (C21H20N6O), was synthesized and structurally characterized by elemental analysis, 1H NMR, 13C NMR and single crystal X-ray diffraction. The molecular conformation is stabilized by an intramolecular C-H⋯ N hydrogen bond, which generates an S(6) ring motif. In the crystal, molecules are linked by two pairs of inversion-related amine N-H···N and C-H···N hydrogen bonds, each generating alternate R2 2(8) ring motifs in a zigzag supramolecular chain that runs along c-axis. These chains stack along a-axis via amine N-H⋯O hydrogen bonds forming a two-dimensional supramolecular network. Density functional theory calculations of the structure, Mulliken population analyses on atomic charges and thermodynamic functions of the title compound were performed by using (DFT/B3LYP) method with the 6-311G(d,p) basis set level. The charge energy distribution and site of chemical reactivity of molecules were obtained by mapping electron density isosurface 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. Source


Murugavel S.,Vellore Institute of Technology | Vijayakumar S.,Sri Balaji Chokkalingam Engineering College | Nagarajan S.,Madurai Kamaraj University | Ponnuswamy A.,Madurai Kamaraj University
Indian Journal of Pure and Applied Physics | Year: 2016

The title compound (1) 4-(1-benzyl-5-methyl-1H-1,2,3-triazol4-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. Source


Vijayakumar S.,Sri Balaji Chokkalingam Engineering College | Madhanraj R.,Ranipettai Engineering College | Murugavel S.,Vellore Institute of Technology | Selvakumar R.,University of Madras | Bakthadoss M.,University of Madras
Acta Crystallographica Section E: Structure Reports Online | Year: 2011

In the title compound, C 19H 17BrO 4, the dihedral angle between the two benzene rings is 82.1 (1)°. The mol-ecular structure is stabilized by an intra-molecular C-H⋯O hydrogen bond which generates an S(7) ring motif. The crystal packing is stabilized by inter-molecular C-H⋯O hydrogen bonds and C-H⋯π interactions. Inter-molecular C-H⋯O interactions are involved in the formation of centrosymmetric R 2 2(16) dimers, which are connected into supra-molecular tapes running along the [100] direction. Source


Madhanraj R.,Ranipettai Engineering College | Vijayakumar S.,Sri Balaji Chokkalingam Engineering College | Selvakumar R.,University of Madras | Bakthadoss M.,University of Madras | Murugavel S.,Vellore Institute of Technology
Acta Crystallographica Section E: Structure Reports Online | Year: 2011

In the title compound, C 11H 10BrClO 2, the dihedral angle between the benzene ring and the plane of the acrylate unit is 62.1 (1)°. The crystal packing is stabilzed by inter-molecular C-H⋯O hydrogen bonds and C-Cl⋯π interactions [Cl⋯centroid = 3.829 (1) Å and C-Cl⋯centroid = 165.3 (1)°]. Source

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