D. E. Vasundhara

Synthesis, spectroscopic and crystal structure analysis of two dihydropyrimidines

The preparation of two reduced pyrimidine derivatives, ethyl 3-acetyl-4-(4-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate and ethyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylate, is described, along with details of their crystal structure analysis.

Molecular interaction of fenvalarate with actin.

The structure of α-Cyano-3-phenoxybenzyl-2-(4-chlorophenyl)-3-methylbutyrate (Fenvalarate) has been established by X-ray crystallography to understand the structure-activity relationship, which is of paramount importance in the toxicological studies of the compound. Fenvalarate is stabilized by intermolecular C-H…O, C-H…Cl, C-H…π and C-H…N interactions which are responsible for the stability of the compound and its interaction with the Actin. The crystallographic coordinates of the compound was extrapolated to docking studies to elucidate the action of fenvalarate against neural cytoskeletal protein of insect and mammalian β-actin. A strong affinity was observed in binding of fenvalarate with insect β-actin (7.71kcal/mol, Ki = 2.23µM) indicating it as a potent insecticide and moderate toxicity towards mammalian β-actin (7.07kcal/mol, Ki=6.54µM).

Synthesis, spectroscopic and crystal structure analysis of 2-amino-5,5-dimethyl-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile and-3-carboxamide

The preparation of 2-amino-5,5-dimethyl-7-oxo-4,5,6,7-tetrahydro-1-benzophiophene-3-carboxamide via the intermediate 2-amino-5,5-dimethyl-7-oxo-4,5,6,7-tetrahydro-1-benzophiophene-3-carbonitrile is described, along with details of the crystal structure analysis of both compound.

Synthesis, Spectroscopy and Crystal Structure of 2‐Ethyl‐6‐(4‐nitrophenyl)imidazo[2,1‐b] [1,3,4]thiadiazole‐5‐carbaldehyde.

The preparation of 2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (4) is described and its crystal structure is determined and discussed.

Ethyl 6-methyl-4-(3-nitrophenyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5- carboxylate

In the title compound, C14H15N3C 4S, the tetrahydropyrimidine ring adopts a half-boat form. There are intermolecular N-Hâ¯O hydrogen bonds and I-I stacking interactions. © 2006 International Union of Crystallography All rights reserved.

5,7-syn-Bis(trimethylsilyl)-5-norbornene-2,3-endo-dicarboxylic acid: a rare co-existence of dimeric and catemeric synthons.

The crystal and molecular structure of the title compound, C(15)H(26)O(4)Si(2), reveals a self-assembly facilitated via the rare co-existence of dimeric and catemeric patterns, which is attributed to the influence of the trimethylsilyl groups. The structure is dicussed in the context of a database search and subsequent analysis of structures of cis-1,2-dicarboxylic acids.

Synthesis, spectroscopy and crystal structure of 2-cyclohexyl-5-formyl-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole

The preparation of 2-cyclohexyl-5-formyl-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole (3) is described and its crystal structure is determined and discussed.

Ethyl 3-acetyl-4-(4-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

The crystal structure of the title compound, C17H20N2O5, is stabilized by C - H⋯O and N - H⋯O hydrogen bonds.

7-(4-Methylphenyl)-5-(methylsulfanyl)-2-phenyl-1,3-benzothiazole-4-carbonitrile

In the title compound, C22H16N2S2, the benzothia-zole and tolyl ring systems are inclined at an angle of 31.23 (8)°, and the dihedral angle between the phenyl and benzothiazole rings is 7.567 (2)°. In the crystal structure, inter-molecular C - H⋯N hydrogen bonds link the mol-ecules into a two-dimensional sheet and π-π stacking inter-actions [perpendicular distance 3.6170 (4) A] reinforce the crystal cohesion.