C. R. Girija

1-Di­methyl­amino-3-di­methyl­iminio-2-(p-methoxy­phenyl)­prop-1-ene perchlorate

The title compound, C14H21N2O+·ClO4−, is an organic non-linear optical material. It crystallizes in the monoclinic space group P21 and exhibits second-harmonic generation equivalent to that of urea. The structural study shows extensive electron delocalization in the vinamidinium moiety. The dihedral angle between the vinamidinium moiety and the benzene ring is 81.6 (1)°.

Ethyl 5-bromo-3-eth­oxy­carbonyl­amino-1-benzofuran-2-carboxyl­ate

In the title compound, C14H14BrNO5, the ester group is disordered [occupancy ratio 0.52 (2):0.48 (2)]. The major component is nearly coplanar with the benzofuran plane, subtending a dihedral angle of 7.84 (2)°, while the amide group is twisted out of the benzofuran plane making a dihedral angle of 39.69 (2)°. An intramolecular N—H⋯O hydrogen bond occurs. In the crystal, pairs of weak C—H⋯O hydrogen bonds link the molecules into inversion dimers, which are further linked via strong N—H⋯O hydrogen bonds, generating a zigzag chain extending along [100].

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, 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.

In silico antitubercular activity analysis of benzofuran and naphthofuran derivatives.

For the human health, Mycobacterium tuberculosis (MTB) is the deadliest enemy since decades due to its multidrug resistant strains. During latent stage of tuberculosis infection, MTB consumes nitrate as the alternate mechanism of respiration in the absence of oxygen, thus increasing its survival and virulence. NarL is a nitrate/nitrite response transcriptional regulatory protein of two-component signal transduction system which regulates nitrate reductase and formate dehydrogenase for MTB adaptation to anaerobic condition. Phosphorylation by sensor kinase (NarX) is the primary mechanism behind the activation of NarL although many response regulators get activated by small molecule phospho-donors in the absence of sensor kinase. Using in silico approach, the molecular docking of benzofuran and naphthofuran derivatives and dynamic study of benzofuran derivative were performed. It was observed that compound Ethyl 5-bromo-3-ethoxycarbonylamino-1-benzofuran-2-carboxylate could be stabilized at the active site for over 10 ns of simulation. Here we suggest that derivatives of benzofuran moiety can lead to developing novel antituberculosis drugs.

Ethyl 3-amino-5-bromo-1-benzo-furan-2-carboxyl-ate.

The title compound, C11H10BrNO3, is close to planar with the benzofuran unit and the ester group subtending a dihedral angle of 5.25 (2)°. The molecular structure features an intramolecular N—H⋯O interaction. In the crystal, N—H⋯O hydrogen bonds involving carboxyl O-atom acceptors generate a chain extending along [201].

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.

gem-Chloro­nitro­socyclo­do­decane, (CH2)n–1CNOCl, with n = 12

The title compound, C12H22ClNO, adopts the square conformation 3333 observed in other known saturated twelve-membered rings. Disorder is observed, resulting from exchange of the chloro and nitroso substituents. © 2004 International Union of Crystallography Printed in Great Britain - all rights reserved.

1‐(4‐Chloro­phenyl)­propane‐1,2‐dione 2‐oxime

In the title molecule, C 9H 8NO 2Cl, the dihedral angle between the aromatic ring and propan-2-one oxime moiety is 54.05 (4)°. In the crystal structure, the molecules exist as O - Hâ¯N hydrogen-bonded dimers around the inversion centres. © 2003 International Union of Crystallography Printed in Great Britain - all rights reserved.

4-Ammonio-5-chloro-N-[2-(N,N-diethyl­ammonio)­ethyl]-2-methoxy­benz­amide sulfate

The structural properties of C14H24ClN 3O22+ ·SO42-, known as metoclopramide sulfate was investigated. Single crystals for the study were grown from a methanol solution by slow evaporation at room temperature. It was observed that the compound was non-planar, both the molecular and crystal structures being stabilized by N-H···O and C-H···O hydrogen bonds. A gauche conformation was also observed in an amino ethyl side chain.