Nickel (II) di-aqua complex containing water cluster: Synthesis, X-ray structure and catecholase activity

2021 ◽  
Author(s):  
Madhusudan Shit ◽  
Suvendu Maity ◽  
Sachinath Bera ◽  
Prafullya Kumar Mudi ◽  
Bhaskar Biswas ◽  
...  
Keyword(s):  
Acetic Acid ◽  
Single Crystal ◽  
Water Cluster ◽  
Molecular Geometry ◽  
Aqua Complex ◽  
Tetradentate Ligand ◽  
X Ray ◽  
Phenoxy Acetic Acid ◽  
Catecholase Activity

A trans-diaqua nickel(II) complex of the type [L2-)NiII(H2O)2].nH2O (1.nH2O) was isolated where LH2 is (E)-2-(2-((2-hydroxyphenylimino)methyl)phenoxy)acetic acid (LH2), a tetradentate ligand. The molecular geometry of 1.nH2O was confirmed by single crystal...

Tetranuclear Copper and Mononuclear Nickel Complex of the Schiff Base of (3Z)-3-Hydrazonobutan-2-One Oxime with Different Aromatic Carbonyl Compounds: Synthesis, Single Crystal X-Ray Structure, Catecholase Activity, Phenoxazinone Synthase Activity, Catalytic Study for the Homocoupling of Benzyl Amines

2019 ◽  
Author(s):  
Swaraj Sengupta ◽  
Sahanwaj Khan ◽  
Shyamal K. Chattopadhyay ◽  
Indrani Banerjee ◽  
Tarun K. Panda ◽  
...  
Keyword(s):  
Schiff Base ◽  
Single Crystal ◽  
Copper Complex ◽  
Carbonyl Compounds ◽  
Nickel Complex ◽  
Schiff Base Ligands ◽  
X Ray ◽  
Phenoxazinone Synthase ◽  
Catecholase Activity ◽  
Aromatic Carbonyl Compounds

Synthesis and characterisation of one trinuclear copper complex, ([Cu<sub>3</sub>L<sub>3</sub>O]ClO<sub>4</sub>) (<b>1</b>) and one nickel complex ([Ni(L'H)<sub>2</sub>(dmso)<sub>2</sub>](ClO<sub>4</sub>)<sub>2</sub>) (<b>2</b>) with Schiff base ligands: (3Z)-3-((Z)-(1-(thiophen-2-yl)ethylidene)hydrazono)butan-2-one oxime (LH) and 1-(pyridin-2-yl)ethylidene)hydrazono)butan-2-one oxime (L<sup>'</sup>H). <b>1</b> shows high catecholase activity and has also been tested as a catalyst for the synthesis of benzylimine. <b>2 </b> shows phenoxazinone synthase activity.

The Molecular Geometry of Diastereoisomeric Bis[α-(9-anthryl)ethyl] Ethers

1985 ◽  
Vol 38 (9) ◽  
pp. 1417 ◽  
Author(s):  
H Becker ◽  
VA Patrick ◽  
BW Skelton ◽  
AH White
Keyword(s):  
Single Crystal ◽  
Least Squares ◽  
Dihedral Angle ◽  
Molecular Geometry ◽  
Dihedral Angles ◽  
Methyl Groups ◽  
X Ray Diffraction ◽  
X Ray ◽  
Meso Form ◽  
Aromatic Systems

The crystal structures of racemic bis [α-(9-anthryl)] ether and its meso form have been determined by single-crystal X-ray diffraction methods at 295 K, being refined by least squares to residuals of 0.053 and 0.041 for 1868 and 3568 independent 'observed' reflections respectively. Crystals of the racemate are orthorhombic, Pcab, a 23.07(1), b 19.85(2), c 10.241(8) Ǻ, Z 8. Crystals of the meso form are triclinic, Pī , a 19.032(12), b 14.207(11), c 9.451(8) Ǻ, α 79.46(6), β 89.68(6), γ 68.97(5)°, Z 4. In the racemate , the dihedral angle between the methyl groups along the ether bonds is 12°, and the short axes of the anthracene moieties lie at an angle of about 120°. In the meso compound, for the two molecules the dihedral angles between the methyl groups along the ether bonds are 90 and 93°, the angle between the two anthracene moieties is 90°, and the interplanar angles between the partly overlapping aromatic systems are 46 and 43°.

Conformational Comparisons Between Phenoxyacetic Acid Derivatives in Adducts and in the Free Form

1999 ◽  
Vol 52 (7) ◽  
pp. 695 ◽  
Author(s):  
Graham Smith ◽  
Catherine J. Cooper ◽  
Veena Chauhan ◽  
Daniel E. Lynch ◽  
Simon Parsons ◽  
...  
Keyword(s):  
Acetic Acid ◽  
Single Crystal ◽  
Free Acid ◽  
Molecular Complexes ◽  
The Other ◽  
Free Form ◽  
Phenoxyacetic Acid ◽  
X Ray Diffraction ◽  
X Ray ◽  
Dichlorophenoxy Acetic Acid

Six molecular complexes containing the herbicidally active (2,4-dichlorophenoxy)acetic acid (2,4-d) and (2,4,5-trichlorophenoxy)acetic acid (2,4,5-t) have been prepared and studied by using single-crystal X-ray diffraction techniques. These adduct structures are 2,4-d with 4,4′-dipyridine (2 : 1 complex), and 2,4,5-t with respectively 5-nitroquinoline (1 : 1), 4,4′-dipyridine (2 : 1), 2-amino-2-thiazoline (1 : 1), 2-aminobenzothiazole (1 : 1) and 2-amino-5-ethyl-1,3,4-thiadiazole (1 : 1). The conformations of the phenoxyacetic acid molecules were found to be either synclinal (in three cases) or antiperiplanar (in the other three cases). A general review is also made about the conformational aspects of previously reported adducts of phenoxyacetic acid derivatives and how they compare to their free acid structures.

scholarly journals Structural Study of Three 1,2,4-triazole Derivatives Prepared by Oxidative Cyclization of Thiosemicarbazides

Proceedings ◽  
2018 ◽  
Vol 9 (1) ◽  
pp. 20
Author(s):  
Mirian Artime ◽  
Alfonso Castiñeiras ◽  
Isabel García-Santos ◽  
Manuel Saa
Keyword(s):  
Acetic Acid ◽  
Single Crystal ◽  
Structural Study ◽  
Supramolecular Assembly ◽  
Oxidative Cyclization ◽  
Molecular Structures ◽  
X Ray Diffraction ◽  
X Ray ◽  
Triazole Derivatives

In the present research, 5,5-dimethyl-4-phenyl-4,5-dihydro-3H-1,2,4-triazole-3-thione (1) was prepared by condensation from N-phenylhydrazinecarbothioamide, while 4-phenyl-5-(pyrazin-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (2) and 2-((5-(pyridin-2-yl) -4H-1,2,4-triazol-3-yl)thio)acetic acid (3) was prepared by oxidative cyclization from 2-(amino(pyrazin-2-yl)methylene)-N-phenylhydrazine-1-carbothioamide and 2-(amino(pyridine-2-yl)methylene)hydrazine-1-carbothioamide, respectively. The three compounds have been well characterized and their molecular structures studied by single-crystal X-ray diffraction. The supramolecular assembly of each crystal has also been analyzed and discussed.

scholarly journals Exploring a new dinuclear Fe(iii) complex for the fixation of atmospheric CO2 and optical recognition of nano-molar levels of Zn2+ ions

RSC Advances ◽  
2020 ◽  
Vol 10 (37) ◽  
pp. 22284-22290
Author(s):  
Seikh Taniya ◽  
Somnath Khanra ◽  
Sabyasachi Ta ◽  
Sudeshna Chatterjee ◽  
Noor Salam ◽  
...  
Keyword(s):  
Single Crystal ◽  
Atmospheric Co2 ◽  
X Ray ◽  
Catecholase Activity ◽  
Optical Recognition

A new Fe(iii) complex (F1), structurally characterised using single crystal X-ray studies, was explored for CO2 fixation, Zn2+ recognition and catecholase activity.

Stereoselective Synthesis of (±)-(cis-6-Methyltetrahydropyran-2-yl)acetic Acid

1994 ◽  
Vol 47 (9) ◽  
pp. 1735 ◽  
Author(s):  
P Varelis ◽  
AJ Graham ◽  
BL Johnson ◽  
BW Skelton ◽  
AH White
Keyword(s):  
Acetic Acid ◽  
Single Crystal ◽  
Title Compound ◽  
Stereoselective Synthesis ◽  
Relative Configuration ◽  
X Ray

The title compound (1) has been synthesized in seven steps and in 42% overall yield from the nucleophilic diene (2). The relative configuration of (1) has been confirmed by a single-crystal X-ray study.

scholarly journals Structure of Biologically Active Benzoxazoles: Crystallography and DFT Studies

2021 ◽  
Vol 68 (1) ◽  
pp. 144-150
Author(s):  
Una Glamočlija ◽  
Selma Špirtović-Halilović ◽  
Mirsada Salihović ◽  
Iztok Turel ◽  
Jakob Kljun ◽  
...  
Keyword(s):  
Single Crystal ◽  
Crystal Structures ◽  
Energy Gap ◽  
Molecular Geometry ◽  
Biologically Active ◽  
Basis Set ◽  
Single Crystal Diffraction ◽  
X Ray ◽  
Experimental Values ◽  
Homo Lumo

Using X-ray single crystal diffraction, the crystal structures of biologically active benzoxazole derivatives were determined. DFT calculation was performed with standard 6-31G*(d), 6-31G** and 6-31+G* basis set to analyze the molecular geometry and compare with experimentally obtained X-ray crystal data of compounds. The calculated HOMO-LUMO energy gap in compound 2 (2-(2-hydroxynaphtalen-1-yl)-4-methyl-7-isopropyl-1,3-benzoxazol-5-ol) is 3.80 eV and this small gap value indicates that compound 2 is chemically more reactive compared to compounds 1 (4-methyl-2-phenyl-7-isopropyl-1,3-benzoxazol-5-ol) and 3 (2-(4-chlorophenyl)-4-methyl-7-isopropyl- 1,3-benzoxazol-5-ol). The crystal structures are stabilized by both intra- and intermolecular hydrogen bonds in which an intermolecular O–H⋅⋅⋅N hydrogen bond generates N3 and O7 chain motif in compounds 1, 2, and 3, respectively. The calculated bond lengths and bond angles of all three compounds are remarkably close to the experimental values obtained by X-ray single crystal diffraction.

Molecular Cocrystals of Carboxylic Acids. XXXI Adducts of 2-Aminopyrimidine and 3-Amino-1,2,4-triazole with Heterocyclic Carboxylic Acids

1998 ◽  
Vol 51 (5) ◽  
pp. 403 ◽  
Author(s):  
Daniel E. Lynch ◽  
Tariq Latif ◽  
Graham Smith ◽  
Karl A. Byriel ◽  
Colin H. L. Kennard ◽  
...  
Keyword(s):  
Acetic Acid ◽  
Carboxylic Acid ◽  
Single Crystal ◽  
Carboxylic Acids ◽  
Powder Diffraction ◽  
X Ray Diffraction ◽  
X Ray ◽  
Indole 3 Acetic Acid ◽  
Molecular Adducts

A series of molecular adducts of 2-aminopyrimidine and 3-amino-1,2,4-triazole with heterocyclic carboxylic acids have been prepared and characterized by using X-ray powder diffraction and in four cases by single-crystal X-ray diffraction methods. These four compounds are the (1 : 1) adducts of 2-aminopyrimidine with indole-3-acetic acid [(C4H5N3)(C10H9NO2)], N-methylpyrrole-2-carboxylic acid [(C4H5N3)(C6H7NO2)] and thiophen-2-carboxylic acid [(C4H5N3)(C5H4O2S)], and the (1 : 1) adduct of 3-amino-1,2,4-triazole with thiophen-2-carboxylic acid [(C2H4N4)(C5H4O2S)]. Other compounds described are the (1 : 1) adducts of 3-amino-1,2,4-triazole with indole-3-acetic acid and N-methylpyrrole-2-carboxylic acid.

Crystal structure of methyl 8-Iodo-4,5,7-trimethoxy-2-naphthoate

1977 ◽  
Vol 30 (10) ◽  
pp. 2313 ◽  
Author(s):  
DW Cameron ◽  
GI Feutrill ◽  
vB Lammerts ◽  
CL Raston ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Title Compound ◽  
Crystal Packing ◽  
Molecular Geometry ◽  
X Ray Diffraction ◽  
X Ray

The crystal structure of the title compound, C15H15IO5, has been determined by single crystal X-ray diffraction at 295 K and refined by least squares to a residual of 0.04 (2210 ?observed? reflections). Crystals are monoclinic, P21/c, a 10.294(5), b 18.868(9), c 7.549(6) Ǻ, β 90.29(5)�, Z 4. The molecular geometry apart from the iodine environment is as expected; the crystal packing is such that the iodine lies close to a symmetry-related neighbour at I...I 4.148(2) Ǻ and may account for the observed facile elimination of iodine from the solid on heating to 120�C.

The nitration of 3,4,5-tribromo-2,6-dimethylphenol; X-ray crystal structures of C 2-epimeric 3,4,5-tribromo-6-hydroxy-2,6-dimethyl-2,5-dinitrocyclohex-3-enones ;an unusual isomerization reaction

1982 ◽  
Vol 35 (11) ◽  
pp. 2229 ◽  
Author(s):  
AM Chittenden ◽  
MP Hartshorn ◽  
KE Richards ◽  
WT Robinson ◽  
KH Sutton ◽  
...  
Keyword(s):  
Acetic Acid ◽  
Nitric Acid ◽  
Single Crystal ◽  
Crystal Structures ◽  
Structural Data ◽  
Isomerization Reaction ◽  
X Ray ◽  
Fuming Nitric Acid

Nitration of 3,4,5-tribromo-2,6-dimethylphenol (10) with fuming nitric acid in acetic acid gives the C2-epimeric 2,5-dinitrocyclohex-3-enones (11) and (12), the structures of which were determined by single-crystal X-ray analyses. Some implications of these structural data are discussed.

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