X-Ray structures and binding properties of molecular clips based on diethoxycarbonyl glycoluril

The crystal structures of two molecular clips derived from diethoxycarbonyl glycoluril were reported. Their unique binding behavior towards hydroquinone, which is different from Nolte's clips (high affinity for resorcinol), has been characterized through 1H NMR and IR. Job-plot analyses provide good evidence of a 1:1 stoichiometry for the complexes.Key words: crystal structure, molecular clips, binding properties

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Synthesis, Crystal Structure and DNA-Binding Properties of a Cadmium(II) Complex with 2,6-Bis(N-methylbenzimidazol-2-yl)pyridine

Zeitschrift für Naturforschung B ◽

10.1515/znb-2011-1010 ◽

2011 ◽

Vol 66 (10) ◽

pp. 1049-1055 ◽

Cited By ~ 1

Author(s):

Huilu Wu ◽

Xingcai Huang ◽

Jingkun Yuan ◽

Fan Kou ◽

Fei Jia ◽

...

Keyword(s):

Crystal Structure ◽

Distorted Octahedral Geometry ◽

Spectral Measurements ◽

X Ray Diffraction ◽

Binding Properties ◽

X Ray ◽

Spectrophotometric Methods ◽

H Nmr ◽

Distorted Octahedral ◽

Dna Binding Properties

A new complex of Cd(II) picrate (pic) based on the ligand 2,6-bis(N-methylbenzimidazol-2-yl)- pyridine (mbbp) has been synthesized and characterized by elemental analysis, electrical conductivity, 1H NMR, IR and UV/Vis spectral measurements. The crystal structure of the Cd(II) complex, [Cd(mbbp)2](pic)2, has been determined by single-crystal X-ray diffraction. The Cd(II) cation is bonded to two mbbp ligands through six nitrogen atoms, resulting in a distorted octahedral geometry. Interaction of the complex with DNA was investigated by spectrophotometric methods and viscosity measurements. The experimental results suggest that the Cd(II) complex binds to DNA in an intercalation mode.

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Crystal Chemical Relations in the Shchurovskyite Family: Synthesis and Crystal Structures of K2Cu[Cu3O]2(PO4)4 and K2.35Cu0.825[Cu3O]2(PO4)4

Crystals ◽

10.3390/cryst11070807 ◽

2021 ◽

Vol 11 (7) ◽

pp. 807

Author(s):

Ilya V. Kornyakov ◽

Sergey V. Krivovichev

Keyword(s):

Crystal Structure ◽

Crystal Structures ◽

Structural Complexity ◽

Crystal Chemical ◽

X Ray Diffraction ◽

Complexity Measures ◽

X Ray ◽

The Family ◽

Similarities And Differences ◽

Related Compounds

Single crystals of two novel shchurovskyite-related compounds, K2Cu[Cu3O]2(PO4)4 (1) and K2.35Cu0.825[Cu3O]2(PO4)4 (2), were synthesized by crystallization from gaseous phase and structurally characterized using single-crystal X-ray diffraction analysis. The crystal structures of both compounds are based upon similar Cu-based layers, formed by rods of the [O2Cu6] dimers of oxocentered (OCu4) tetrahedra. The topologies of the layers show both similarities and differences from the shchurovskyite-type layers. The layers are connected in different fashions via additional Cu atoms located in the interlayer, in contrast to shchurovskyite, where the layers are linked by Ca2+ cations. The structures of the shchurovskyite family are characterized using information-based structural complexity measures, which demonstrate that the crystal structure of 1 is the simplest one, whereas that of 2 is the most complex in the family.

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Crystal structures of two novel iron isocyanides from the reaction of 2,6-dimethylphenyl isocyanide, CNXyl, with bis(anthracene)ferrate(−1)

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s205698902101313x ◽

2022 ◽

Vol 78 (1) ◽

Author(s):

William W. Brennessel ◽

John E. Ellis

Keyword(s):

Crystal Structure ◽

Single Crystal ◽

Crystal Structures ◽

Tridentate Ligand ◽

Reductive Cyclization ◽

X Ray Diffraction ◽

X Ray

The reaction of the [K(18-crown-6)(thf)2]1+ (thf is tetrahydrofuran) salt of bis(anthracene)ferrate(−1), or [Fe(C14H10)2]−, with 2,6-dimethylphenyl isocyanide (CNXyl) in thf resulted in the formation of two new iron isocyanide complexes, namely, [(1,2,3,4-η)-anthracene]tris(2,6-dimethylphenyl isocyanide)iron, [Fe(C14H10)(C9H9N)3] or [Fe(1,2,3,4-η-C14H10)(CNXyl)3], and {5,6-bis(2,6-dimethylanilino)-3-(2,6-dimethylphenyl)-1,2,7-tris[(2,6-dimethylphenyl)imino]-3-azoniahept-3-ene-1,4,7-triido}tris(2,6-dimethylphenyl isocyanide)iron tetrahydrofuran disolvate, [Fe(C54H56N6)(C9H9N)3]·2C4H8O or [Fe(C54H56N6)(CNXyl)3]·2C4H8O, which were characterized by single-crystal X-ray diffraction. The former is likely an intermediate along the path to the known homoleptic [Fe(CNXyl)5], while the latter contains a tridentate ligand that is formed from the `coupling' of six CNXyl ligands. A third crystal structure from this reaction, (7-methylindol-1-ido-κN)(1,4,7,10,13,16-hexaoxacyclooctadecane-κ6 O)potassium, [K(C9H8N)(C12H24O6)] or [K(C9H8N)(18-crown-6)], contains a 7-methylindol-1-ide anion, in which one CNXyl ligand has shed a proton during its reductive cyclization.

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Crystal structure of 3-chlorobenzo[b]thiophene-2-carbonyl chloride

Journal of Chemical Research ◽

10.3184/030823409x466041 ◽

2009 ◽

Vol 2009 (7) ◽

pp. 437-439 ◽

Cited By ~ 1

Author(s):

Sara Tarighi ◽

Alireza Abbasi ◽

Sara Zamanian ◽

Alireza Badiei ◽

Mahmood Ghoranneviss

Keyword(s):

Crystal Structure ◽

Mass Spectrometry ◽

Cinnamic Acid ◽

Thionyl Chloride ◽

Structure Determination ◽

X Ray ◽

Packing Structure ◽

H Nmr ◽

Carbonyl Chloride ◽

C Nmr

3-Chlorobenzo[b]thiophene-2-carbonyl chloride was synthesised from cinnamic acid and thionyl chloride. The single crystal X-ray structure determination confirmed the earlier proposed structure and the product was further characterised by 1H NMR, 13C NMR and mass spectrometry. The X-ray structure determination revealed two sets of symmetry related molecules along the b-axis that are loosely connected by relatively weak CH…π ( 3.626, 3.628 Å) interactions, giving rise to two infinite chains. The packing structure is dominated by Van der Waals forces between these chains. No significant π–π interactions are found in the crystal structure.

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2,3-Ethylene-bridged dihomooxacalix[4]arenes: synthesis, X-ray crystal structures and highly selective binding properties with anions

New Journal of Chemistry ◽

10.1039/c8nj01284a ◽

2018 ◽

Vol 42 (13) ◽

pp. 10689-10696 ◽

Cited By ~ 5

Author(s):

Lin An ◽

Jia-wei Wang ◽

Chan Wang ◽

Shan-shan Zhou ◽

Jing Sun ◽

...

Keyword(s):

Crystal Structures ◽

Binding Properties ◽

Selective Binding ◽

X Ray

Three novel 2,3-ethylene-bridged p-tert-butyldihomooxacalix[4]arenes 3a–3c were selectively synthesized by direct O-alkylation of p-tert-butyldihomooxacalix[4]arene 1 with excess of 1,2-dibromoethane in controlled basic systems.

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Crystal structure and molecular docking studies of new pyrazole-4-carboxamides

Heterocyclic Communications ◽

10.1515/hc-2019-0012 ◽

2019 ◽

Vol 25 (1) ◽

pp. 66-72 ◽

Cited By ~ 2

Author(s):

Li Qiao ◽

Peng-Peng Cai ◽

Zhong-Hua Shen ◽

Hong-Ke Wu ◽

Cheng-Xia Tan ◽

...

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Botrytis Cinerea ◽

Inhibitory Activity ◽

Docking Studies ◽

Active Group ◽

X Ray Diffraction ◽

X Ray ◽

Molecular Docking Studies ◽

H Nmr

AbstractTwo pyrazol-4-carboxamides, 3-(difluoromethyl)-N-(mesitylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxa-mide (7a) and 3-(difluoromethyl)-N-((3,5-dimethylphenyl) carbamoyl)-1-methyl-1H-pyrazole-4-carboxamide (7b) were synthesized and their structures were confirmed by the aid of 1H NMR and HRMS analyses. The structure of the pyrazole-4-carboxamide, 7a was also determined by X-ray diffraction. The preliminary activity results demonstrate that these two compounds exhibit good inhibitory activity against Botrytis cinerea. Further docking results indicated that the key active group is difluoromethyl pyrazole moiety.

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E. S. Fedorov Promoting the Russian-German Scientific Interrelationship

Minerals ◽

10.3390/min10020181 ◽

2020 ◽

Vol 10 (2) ◽

pp. 181 ◽

Cited By ~ 1

Author(s):

Peter Paufler ◽

Stanislav K. Filatov

Keyword(s):

Crystal Structure ◽

Crystal Structures ◽

Structure Analysis ◽

Crystalline State ◽

Crystal Structure Analysis ◽

Present Knowledge ◽

Personal Contact ◽

X Ray Diffraction ◽

X Ray ◽

The Impact

At the dawn of crystal structure analysis, the close personal contact between researchers in Russia and Germany, well documented in the “Zeitschrift für Krystallographie und Mineralogie”, contributed significantly to the evolution of our present knowledge of the crystalline state. The impact of the Russian crystallographer E. S. Fedorov upon German scientists such as A. Schoenflies and P. Groth and the effect of these contacts for Fedorov are highlighted hundred years after the death of the latter. A creative exchange of ideas paved the way for the analysis of crystal structures with the aid of X-ray diffraction.

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Synthesis and X-ray Crystal Structures of Novel Spiro 1,3-benzoxazine Dimers

Journal of Chemical Research ◽

10.3184/030823402103170619 ◽

2002 ◽

Vol 2002 (10) ◽

pp. 473-474 ◽

Cited By ~ 5

Author(s):

H.Z. Alkhathlan ◽

M.A. Al-Saad ◽

H.M. Al-Hazimi ◽

K.A. Al-Farhan ◽

A.A. Mousa

Keyword(s):

Crystal Structure ◽

Crystal Structures ◽

Mass Spectra ◽

X Ray ◽

New Compounds

Novel spiro 1,3-benzoxazine dimers are obtained when hydrazones of 2-hydroxyacetophenone are treated with triphosgene. An X-ray crystal structure, and the NMR and mass spectra of these new compounds, are reported and discussed.

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Synthesis, X-Ray Crystal Structure and Tubulin- Binding Properties of a Benzofuran Analogue of the Potent Cytotoxic Agent Combretastatin A4

Australian Journal of Chemistry ◽

10.1071/ch99022 ◽

1999 ◽

Vol 52 (8) ◽

pp. 767 ◽

Cited By ~ 14

Author(s):

Martin G. Banwell ◽

Bernard L. Flynn ◽

Ernest Hamel ◽

Anthony C. Willis

Keyword(s):

Crystal Structure ◽

Cytotoxic Agent ◽

Binding Agent ◽

Binding Properties ◽

Antimitotic Agent ◽

X Ray ◽

Combretastatin A4 ◽

Tubulin Binding

The benzofuran (4), a ring-fused analogue of the potent antimitotic agent combretastatin A4 (1), has been prepared by a convergent route involving 5-endo-dig iodocyclization of o-hydroxytolan (5) as the key step. Compound (4), which has been characterized crystallographically as well as spectroscopically, is inactive as a tubulin-binding agent.

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