The X-ray crystal structure and biological activity of 3,5-diisopropylsalicylato Cu(II) complexes

The reaction of 4-nitro-3-pyrazolecarboxylic acid and Cu(OAc)2?H2O in ethanol resulted in a new coordination compound [Cu2(4-nitro-3- -pzc)2(H2O)6]2H2O (4nitro-3pzc = 4-nitro-3-pyrazolecarboxylate). The compound was investigated by means of single-crystal X-ray diffraction and infrared spectroscopy. The biological activity of the complex was also tested. In the crystal structure of [Cu2(4nitro-3-pzc)2(H2O)6]2H2O, the Cu(II) ion is in a distorted [4+2] octahedral coordination due to the Jan?Teller effect. A survey of the Cambridge Structural Database showed that the octahedral coordination geometry is generally rare for pyrazole-bridged Cu(II) complexes. In the case of Cu(II) complexes with the 3-pyrazolecarboxylato ligands, no complexes with a similar octahedral coordination geometry have been reported. Biological research based on determination of the inhibition effect of the commercial fungicide Cabrio top and the newly synthesized complex on Ph. viticola were performed using the phytosanitary method.

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Comments on DFT calculation, biological activity, anion sensing studies and crystal structure of (E)-4-chloro-2-((pyridin-2-ylimino)-methyl)phenol by Nuray Yıldırım, Neslihan Demir, Gökhan Alpaslan, Bahadir Boyacıoğlu, Mustafa Yıldız, and Huseyin Ünver, published in the Journal of the Serbian Chemical Society, volume 83, issue 6, 2018, pp. 707-721

Journal of the Serbian Chemical Society ◽

10.2298/jsc180925082r ◽

2019 ◽

Vol 84 (1) ◽

pp. 111-116

Author(s):

Marko Rodic

Keyword(s):

Crystal Structure ◽

Biological Activity ◽

Dft Calculation ◽

Structural Model ◽

Chemical Society ◽

Cambridge Crystallographic Data Centre ◽

X Ray Diffraction ◽

Anion Sensing ◽

X Ray ◽

Data Centre

The crystal structure of (E)-4-chloro-2-((pyridin-2-ylimino)-methyl)- phenol, recently published by Y?ld?r?m et al. in J. Serb. Chem. Soc. 83 (2018) 707?721, is revised. Refinement of the new structural model against original X-ray diffraction data, deposited with the Cambridge Crystallographic Data Centre, proved that the compound studied by single crystal X-ray diffraction was actually (E)-4-chloro-2-((pyridin-3-ylimino)methyl)phenol.

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Synthesis, structure and biological activity of four new picolinohydrazonamide derivatives

Acta Crystallographica Section C Structural Chemistry ◽

10.1107/s2053229620007822 ◽

2020 ◽

Vol 76 (7) ◽

pp. 673-680

Author(s):

Małgorzata Szczesio ◽

Katarzyna Gobis ◽

Izabela Korona-Głowniak ◽

Ida Mazerant-Politowicz ◽

Dagmara Ziembicka ◽

...

Keyword(s):

Crystal Structure ◽

Biological Activity ◽

Nmr Spectroscopy ◽

Low Temperature ◽

Hydrogen Bonds ◽

Essential Role ◽

X Ray Diffraction ◽

X Ray ◽

Zwitterionic Form ◽

Solvent Molecules

Four new picolinohydrazonamide derivatives, namely, 6-methyl-N′-(morpholine-4-carbonothioyl)picolinohydrazonamide, C12H17N5OS, 6-chloro-N′-(morpholine-4-carbonothioyl)picolinohydrazonamide methanol monosolvate, C11H14ClN5OS·CH3OH, 6-chloro-N′-(4-phenylpiperazine-1-carbonothioyl)picolinohydrazonamide, C17H19ClN6S, and 6-chloropicolinohydrazonamide, C6H7ClN4, have been synthesized and characterized by NMR spectroscopy and single-crystal low-temperature X-ray diffraction. In addition, their antibacterial and anti-yeast activities have been determined. The first three compounds adopt the zwitterionic form in the crystal structure regardless of the presence or absence of solvent molecules in the structure. They also adopt the same symmetry, i.e. P21/c (P21/n), unlike the fourth structure which is chiral and has the space group P212121. For all the studied cases, intermolecular N—H...O and N—H...N hydrogen bonds play an essential role in the formation of the structures.

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Elucidating the crystal structure of the antimalarial drug (±)-mefloquine hydrochloride: a tetragonal hydrated species

Journal of Applied Crystallography ◽

10.1107/s160057671401303x ◽

2014 ◽

Vol 47 (4) ◽

pp. 1380-1386 ◽

Cited By ~ 2

Author(s):

Vânia Mendes do Prado ◽

Rafael Cardoso Seiceira ◽

Altivo Pitaluga Jr ◽

Tarciso Andrade-Filho ◽

Wendel Andrade Alves ◽

...

Keyword(s):

Crystal Structure ◽

Fourier Transform ◽

Biological Activity ◽

Infrared Spectroscopy ◽

Antimalarial Drug ◽

Theoretical Calculations ◽

Active Pharmaceutical Ingredient ◽

Hydrated Form ◽

X Ray ◽

Structure And Bonding

Albeit widely studied, the structure of the antimalarial drug (±)-mefloquine hydrochloride is still a controversial issue. A combination of X-ray powder diffraction, theoretical calculations and Fourier transform–infrared spectroscopy is used to unambiguously determine the crystal structure of the molecule in its active pharmaceutical ingredient. It is demonstrated that water is incorporated into the structure, leading to a hydrated form and, most importantly, to significant differences in both structure and bonding. Such changes can lead to significant differences in biological activity.

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