B. N. Lakshminarayana

Crystal and Molecular Structure Analysis of (2-((6-Chloro pyridin-3-yl)methoxy)-5-methylphenyl)(p-tolyl)Methanone

The title compound, (2-((6-chloropyridin-3-yl)methoxy)-5-methylphenyl)(p-tolyl) methanone, was synthesized and characterized spectroscopically and finally confirmed by (XRD) study. The title compound crystallizes in the monoclinic space group P21/c with cell parameters a = 9.4420(1) Å, b = 7.9810(6) Å, c = 23.777(4) Å, α = 90°, β = 90.883(3)°, γ = 90°, V = 1791.5(4) Å−3, and Z = 4. The structure exhibits intermolecular hydrogen bond of the type C‒H···O.

Crystal and Molecular Structure Analysis of 1-Acryloyl-3-methyl-2,6-bis(3,4,5-trimethoxyphenyl)piperidine-4-one

The title compound C27H33NO8 crystallizes in the orthorhombic crystal class under the space group Pbca with cell parameters a = 13.775(4) Å, b = 16.389(2) Å, c = 23.085(6) Å, Z = 8, and V = 5212.6(3) Å3. The piperidine ring in the structure adopts a twist boat conformation. The bond lengths and bond angles are in good agreement with the standard values. The structure exhibits intermolecular hydrogen bond of the type C–H···O. The synthesized molecule was characterized by FT-IR, 1H-NMR, MS, and elemental analysis.

1-(2-Chloro-acet-yl)-3-methyl-2,6-bis-(3,4,5-trimethoxy-phen-yl)piperidine-4-one.

In the crystal structure of the title compound, C26H32ClNO8, the piperidine ring is in a twist-chair conformation, with puckering parameters Q = 0.655 (4) Å, θ = 93.1 (1) and ϕ = 254.4 (3)°. The ortho C atoms of the piperidine ring deviate from the plane defined by the remaining ring atoms by 0.380 (3) and −0.250 (3) Å.

Synthesis, Structural, Molecular Docking and Hirshfeld Surface Analysis of (2-((6-chloropyridin-3-yl)methoxy)-5bromophenyl) (4-chlorophenyl) methanone

The title compound (2-((6-chloropyridin-3-yl)methoxy)-5-bromophenyl) (4chlorophenyl) methanone was synthesized and characterized by spectroscopically (HRMS, IR and 1NMR) single crystal X-ray diffraction studies, molecular docking and Hirshfeld surface analysis. The title compound C19H12NO2Cl2Br crystallizes in the monoclinic space group with cell parameters a = 8.4160(8) Å, b = 17.191(3) Å, c =12.302(2) Å, α = 90°, β = 90.374(3)°, γ = 90°, V = 1774.7(5) Å3 and Z = 4. The pyridine ring and the phenyl ring bridged by the central phenyl ring are nearly coplanar. The docking analysis of the title compound is executed with anti-cancer target with hER-α protein. In addition to this Hirshfeld surface computational analysis was carried out. The major intercontacts contributing to the Hirshfeld surface are H...H, H...Cl, H...C and H...Br.

Synthesis and X‐ray Crystallographic Studies of ethyl 3‐methyl5‐(methylthio)‐1H‐pyrazole‐4‐carboxylate

The title compound, C8H12N2O2S was synthesized and the structure was investigated by X‐ray methods. The compound crystallizes in monoclinic crystal class in the space group P21/c with cell parameters a = 5.3900(6)A, b = 11.7950(8)A, c = 15.8320(17)A, β = 90.590(3)° and Z = 4.

1-Acryloyl-2,6-bis­(4-chloro­phen­yl)-3,5-dimethyl­piperidin-4-one

In the crystal structure of the title compound, C22H21Cl2NO2, the piperidinone ring is in a boat conformation.