G. Sarala

Synthesis and X-ray crystal structure analysis of 4-(3, 4-dichlorophenyl)-2-(3, 4, 5-trimethoxy-benzylidene)-3, 4-dihydro-naphthalen-1 (2H)-one: Sertraline key intermediate analog

The novel bioactive compound 4-(3,4-dichlorophenyl)-2-(3,4,5-trimethoxy-benzylidene)-3,4-dihydro-naphthalen-1(2H)-one was synthesised in three different methods, namely, conventional, MW irradiation with solvent and MW irradiation without solvent. The synthesised compound was characterised by spectroscopic techniques and finally confirmed by X-ray crystal structure analysis.

Crystal and Molecular Structure Analysis of 7-Chloro-5-cyclopropyl-9-methyl-10-(2-nitro-4-trifluromethyl-Phenyl)-5,10-dihydro-4,5,6,10-tetraaza-dibenzo [a, d]cyclohepten-11-one

The compound 7-chloro-5-cyclopropyl-9-methyl-10-(2-nitro-4-trifluromethyl-phenyl)- 5,10-dihydro-4,5,6,10-tetraaza-dibenzo[a,d]cyclohepten-11-one, C22H15N5O3F3Cl, crystallizes in the monoclinic crystal class under the space group P21/c with cell parameters a = 16.595(7) Å, b = 8.775(7) Å, c = 14.973(1) Å, β = 97.465(4), V = 2161.9(3) Å3, Z = 4. The structure was solved by direct methods using SHELXS-97, and refined using SHELXL-97. The final residual factor is R1 = 0.0604 for 4116 reflections and 342 parameters. The molecular structure exhibits intramolecular hydrogen bond of the type C–H · · · O.

Crystal and Molecular Structure Analysis of 1,2,4-Triazolo-N-amino-thiols

The compound 4-amino-5-(4-methyl)-4H-[1,2,4]-triazole-3-thiol [AMT], C3H6N4S, crystallizes in the orthorhombic space group Pca21 with cell parameters a = 9.8130(3)Å, b = 8.8600(5)Å, c = 6.5400(5)Å, V = 568.61(6)Å3, and Z = 4. The structure was solved by direct methods using SHELXS-97 and refined using SHELXL-97. The final residual factor is R1 = 0.0465 for 1726 reflections and 75 parameters. The compound 4-amino-5-(4-chlorophenyl)-4H-[1,2,4]-triazole-3-thiol[ACT], C8H7ClN4S, crystallizes in the triclinic space group with cell parameters a = 8.0440(8)Å, b = 11.527(1)Å, c = 11.7780(7)Å, α = 66.537(6)○, β = 72.990(6)○, γ = 76.001(3)○, V = 948.1(1)Å3, and Z = 4. The structure was solved by direct methods using SHELXS-97 and refined using SHELXL-97. The final residual factor is R1 = 0.0644 for 6805 reflections and 254 parameters.

Synthesis and X-ray crystal studies of 6-(2-chlorophenyl)-3-methyl[1,2,4] triazolo[4,5-6][1,3,4]thiadiazole

The compound 6-(2-chlorophenyl)-3-methyl[1,2,4]triazolo[4,5-b][1,3,4]thiadiazole, was synthesised using different reagents and conditions, characterised by spectroscopic techniques and finally confirmed by X-ray crystal structure analysis. The title compound crystallises in monoclinic class under the space group P21/c with cell parameters, a=10.6710 (6)Å, b=7.3660 (4)Å, c=14.3900 (8)Å, β=110.403 (3)°, Z=2 and R1= 0.0396 for 2715 reflections [I>2ΣI]. The structure exhibits inter-molecular hydrogen bonding.

Crystal and Molecular Structure Analysis of Novel Bioactive Heterocyclic Compound: 7-Chloro-5-cyclopropyl-9-methyl-10-(4-nitro-benzyl)-5,10-Dihydro-4,5,6,10-Tetraaza-dibenzo [a,d] Cyclohepten-11-one

The title compound 7-chloro-5-cyclopropyl-9-methyl-10-(4-nitro-benzyl)-5,10-dihydro-4,5,6,10-tetraaza-dibenzo [a,d] cyclohepten-11-one was synthesized and characterized spectroscopically and finally confirmed by X-ray diffraction study. The title compound crystallizes in the monoclinic space group P21/c with cell parameters a = 11.644(8) Å, b = 14.826(1) Å, c = 15.919(8) Å, α = 90°, β = 130.377(4)°,γ = 90°, V = 2093.5(2) Å3, and Z = 4. The NO2 group in the ring is almost in the same plane of the nitrobenzyl ring. The structure exhibits neither inter nor intra molecular hydrogen bonding.

10-(2-Bromo-4,5-dimethoxy­benz­yl)-7-chloro-5-cyclo­propyl-9-methyl-5,10-dihydro-4,5,6,10-tetra­azadibenzo[a,d]cyclo­hepten-11-one

In the crystal structure of the title compound, C24H22BrClN4O3, there are C-H center dot center dot center dot O and C-H center dot center dot center dot Br intermolecular hydrogen bonds, and also C-H center dot center dot center dot O, C-H center dot center dot center dot Br and C-H center dot center dot center dot N intramolecular hydrogen bonds.