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| 1 | Molecular Structure of (1-Benzyl-4-phenyl-1H-1,2,3-triazol-5-yl)(4-bromophenyl) methanone: A Combined Experimental and Theoretical Study显示文摘One-pot three component reaction was used to synthesize 1,4,5-trisubstituted 1,2,3-triazole(A) from the corresponding acid chloride, benzyl azide and 1-copper(I) phenylethyne. The molecular structure was determined by single-crystal X-ray analysis. The compound crystallizes in the orthorhombic space group Pbca, a = 14.9815(14), b = 9.6496(10), c = 25.528(2) A, Z = 8. Furthermore, crystal packing demonstrated a molecular wall-like structure based on supramolecular chains of A, stabilized by CH···O, CH···Br, N···C and CH···π interactions. Molecular geometry in the ground state has been determined by density functional theory(DFT) by B3LYP/6-311G* basis set and compared with the experimental data. The computed vibrational frequencies are compared with the experimental FT-IR data and frontier molecular orbital analyses were performed at the same level of theory. Theoretical parameters are in good agreement with the corresponding X-ray diffraction values. | MUHAMMAD Naeem Ahmed IFZAN Arshad WANG Bo SHAHID Hameed BILAL Ahmad Khan KHAWAJA Ansar Yasin MUHAMMAD Moazzam Naseer | 2014 | Chinese Journal of Structural Chemistry2014，33，12： | 1 |
| 2 | Synthesis of hexacyclic fused isocoumarin framework through selective domino multicyclizations under catalyst and solvent free conditions显示文摘A novel fused isocoumarin skeleton has been synthesized through selective domino multicyclizations by mixing homothallic acid and 2,3-diphenylacryloyl chloride at 200 8C under catalyst and solvent free reaction conditions.Six fused rings with two stereogenic centers were assembled in a convenient onepot operation in good yield.The resulting hexacyclic fused isocoumarin skeleton and its stereochemistry was fully characterized and unambiguously confirmed by X-ray diffraction analysis. | Tariq Mahmood Babar Muhammad Moazzam Naseer Muhammad Khawar Rauf Humayun Pervez Masahiro Ebihara Nasim Hasan Rama | 2014 | Chinese Chemical Letters2014，25，9： | 1 |
| 3 | One-pot Synthesis,Characterization and Crystal Structure Determination of Novel 1,4,5-Trisubstituted 1,2,3-Triazole with Two Conformational Isomers:1-Benzyl-5-((4-methoxyphenyl)ethynyl)-4-phenyl-1H-1,2,3-triazole显示文摘The title compound l-benzyl-5-((4-methoxyphenyl)ethynyl)-4-phenyl-1H-1,2,3-triazole(C24H19N3O) was designed and synthesized using one-pot strategy and structural characterization was done by single-crystal X-ray diffraction,NMR,IR and MS.This compound was crystallized out from an ethanolic solution in triclinic system,space group P1 with a =9.9038(9),b = 10.2928(9),c = 18.8715(19) ?,α = 103.541(6),β = 90.507(7),γ = 97.157(7)°,V =1854.2(3) ?3,Z = 4,crystal size(mm) = 0.25 × 0.1 × 0.1 and Rint = 0.068.Its asymmetric unit contains two independent molecules.The crystal structure of the title compound is stabilized by intramolecular interactions of types C-H…N and C-H…O.Additionally,X-ray analysis reveals obvious C-H…π,π-π stacking interactions between two adjacent aromatic ring planes. | AHMED Muhammad Naeem YASIN Khawaja Ansar KHAN Bilal Ahmad RIAZ Muhammad SADIQ-UR-REHMAN LO Kong Mun NASEER Muhammad Moazzam ARSHAD Ifzan IRSHAD Muhammad | 2016 | Chinese Journal of Structural Chemistry2016，35，1： | 0 |
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