Isolation of a new anion, [CdBr4(C7H5O2)]3−: Synthesis, single crystal X-ray structure determination and DFT calculations of [Co(en)3][CdBr4(C7H5O2)]·H2O

Single crystals of Ca11N6[CN2]2 (dark red needles, tetragonal, P42/mnm (no. 136), a = 1456.22(5), and c = 361.86(2) pm, Z = 2), Ca4N2[CN2] (transparent yellow needles, orthorhombic, Pnma (no. 62), a = 1146.51(11), b = 358.33(4), and c = 1385.77(13) pm, Z = 4) and Ca[CN2] (transparent, colorless, triangular plates, rhombohedral, R3̅m (no. 166), a = 369.00(3), and c = 1477.5(3) pm, Z = 3) were obtained by the reaction of Na2[CN2], CaCl2 and Ca3N2 (if demanded by stoichiometry) in arc-welded Ta ampoules at temperatures between 1200 - 1400 K. Their crystal structures were re-determined by means of single crystal X-ray structure analyses. Additionally, the Raman spectra were recorded on these same single crystals, whereas the IR spectra were obtained with the KBr pellet technique. The title compounds exhibit characteristic features for carbodiimide units with D∞h symmetry (d(C-N) = 121.7 - 123.8 pm and ∡ (N-C-N) = 180°). The vibrational frequencies of these units are in the expected range (Ca11N6[CN2]2: νs = 1230, νs = 2008; δ = 673/645/624 cm−1; Ca4N2[CN2]: νs = 1230, νs = 1986; δ = 672/647 cm−1; Ca[CN2]: νs = 1274, νs = 2031, δ = 668 cm−1). The structural results are more precise than the previously reported data, and with the newly attained Raman spectrum of Ca11N6[CN2]2 we correct data reported earlier.

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Syntheses, Characterization, Crystal Structures and Antimicrobial Activity of Schiff Base Copper(II) Complexes Derived from 2-Bromo-6-((2-(isopropylamino) ethylimino)methyl)phenol

Acta Chimica Slovenica ◽

10.17344/acsi.2021.7070 ◽

2021 ◽

Vol 68 (4) ◽

pp. 1008-1015

Author(s):

Yong Yuan ◽

Xi-Kun Lu ◽

Gao-Qi Zhou ◽

Xiao-Yang Qiu

Keyword(s):

Antimicrobial Activity ◽

Schiff Base ◽

Single Crystal ◽

Elemental Analysis ◽

Structure Determination ◽

Antimicrobial Activities ◽

X Ray ◽

Zwitterionic Form ◽

Square Planar ◽

Vis Spectroscopy

Three new copper(II) complexes, [Cu(LH)2]Br2 (1), [Cu(LH)2]NCS2 (2), and [Cu(LH)2](NO3)2 (3), where LH is the zwitterionic form of 2-bromo-6-((2-(isopropylamino)ethylimino)methyl)phenol (HL), were synthesized and characterized by elemental analysis, IR and UV-vis spectroscopy. The structures of the complexes were further confirmed by single crystal X-ray structure determination. All compounds are mononuclear copper(II) complexes. The Cu atoms in the complexes are coordinated by two imino N and two phenolate O atoms from two LH ligands, forming square planar coordination. The compounds were assayed for their antimicrobial activities.

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Studies of Australian soft corals. XXXII. The structure determination of degraded xenicin-type diterpenes from several Efflatounaria species

Australian Journal of Chemistry ◽

10.1071/ch9832279 ◽

1983 ◽

Vol 36 (11) ◽

pp. 2279 ◽

Cited By ~ 5

Author(s):

BF Bowden ◽

JC Coll ◽

VA Patrick ◽

DM Tapiolas

Keyword(s):

Single Crystal ◽

Chemical Transformation ◽

Structure Determination ◽

High Field ◽

Soft Corals ◽

X Ray ◽

The Third

Three new diterpenes have been isolated from soft corals of the genus Efflatounaria (Coelenterata, Octocorallia, Alcyonacea, Xeniidae). The structure of the first compound (4) was elucidated on the basis of high-field 1H n.m.r. spectroscopy while that of the second metabolite (5) was determined by single-crystal X-ray analysis. The third diterpene (6) was structurally related to (5), and its structure was confirmed by chemical transformation. All three diterpenes can be derived from xenicin-type precursors, by cleavage and recyclization.

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Sythesis, single crystal X-ray analysis, and DFT calculations of te rt-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate

Molecular Crystals and Liquid Crystals ◽

10.1080/15421406.2021.2018121 ◽

2021 ◽

pp. 1-9

Author(s):

Zhi song Yang ◽

Xiangzhi Cai ◽

Junjiang Chen ◽

Yuan Shi ◽

Pengyue Huang ◽

...

Keyword(s):

Dft Calculations ◽

Single Crystal ◽

X Ray

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Tautomerism and Self-Association in the Solution of New Pinene-Bipyridine and Pinene-Phenanthroline Derivatives

Molecules ◽

10.3390/molecules25020298 ◽

2020 ◽

Vol 25 (2) ◽

pp. 298

Author(s):

Atena B. Solea ◽

Ivan Cornu ◽

Vera Deneva ◽

Aurelien Crochet ◽

Katharina M. Fromm ◽

...

Keyword(s):

Solid State ◽

Dft Calculations ◽

Structure Determination ◽

Tautomeric Equilibrium ◽

Dft Studies ◽

X Ray ◽

Vis Spectroscopy ◽

Self Association

Two novel pinene-type ligands have been synthesized and their tautomeric and self-associating behavior studied in solution and in the solid state. The first ligand, an acetylated derivative of 5,6-pinene-bipyridine, displays keto-enol tautomerism in solution. This tautomeric equilibrium was studied by NMR and UV-Vis spectroscopy in various solvents, and the results were compared with the ones obtained through DFT calculations. The second ligand was obtained by an unusual oxidation of the phenanthroline unit of a pinene-phenanthroline derivative. This compound exists as a single tautomer in solution and aggregates both in solution (as observed by NMR) and in the solid state through H-bonding as observed by X-ray structure determination and confirmed by DFT studies.

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2-(3,5-Dimethyl-1H-pyrazol-1-yl)thiazolo[4,5-b]pyridine

Molbank ◽

10.3390/m1077 ◽

2019 ◽

Vol 2019 (3) ◽

pp. M1077

Author(s):

Lan ◽

Zheng ◽

Wang

Keyword(s):

Nmr Spectroscopy ◽

Single Crystal ◽

1H Nmr ◽

Structure Determination ◽

1H Nmr Spectroscopy ◽

Pyrazole Ring ◽

Hydrogen Atoms ◽

X Ray ◽

X Ray Crystallography

The compound 2-(3,5-dimethyl-1H-pyrazol-1-yl)thiazolo[4,5-b]pyridine (1) was synthesized with a yield of 71% by the reaction of 1-(thiazolo[4,5-b]pyridine-2-yl)hydrazine and acetylacetone. The structure was characterized by a single-crystal X-ray structure determination as well as 1H and 13C{1H} NMR spectroscopy. X-ray crystallography on 1 confirms the molecule consists of a pyridine–thiazole moiety and the pyrazole ring, and all non-hydrogen atoms are planar.

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On the Origin of the Red Color of Aqueous-Solutions of 2,3-Dichloro-5,6-Dicyano-1,4-Benzoquinone (ddq). Crystal Structure of the Ammonium Salt of 2-Cyano-5,6-Dichloro-3-Hydroxy-1,4-Benzoquinone

Australian Journal of Chemistry ◽

10.1071/ch9870625 ◽

1987 ◽

Vol 40 (3) ◽

pp. 625 ◽

Cited By ~ 1

Author(s):

HD Becker ◽

BW Skelton ◽

AH White

Keyword(s):

Crystal Structure ◽

Hydrogen Bonds ◽

Aqueous Solutions ◽

Single Crystal ◽

Ammonium Salt ◽

Structure Determination ◽

Aqueous Ethanol ◽

X Ray ◽

Red Color ◽

Hydrolysis Of

Hydrolysis of 2,3-dichloro-5,6-dicyano-1,4-benzoquinone in aqueous ethanol gives the deep-red coloured ammonium salt of a monocyano-dichloro-monohydroxy-benzoquinone which crystallizes in the tetragonal space group I41 /a, a 20.832(5), c 8.618(2) �, Z 16. Single-crystal X-ray structure determination (R 0.036 for 1185 'observed' reflections) show the presence of ammonium cations forming hydrogen bonds in the lattice alternatingly with the tautomeric anion of 2-cyano-5,6-dichloro-3-hydroxy-1,4-benzoquinone and 3-cyano-5,6-dichloro-4-hydroxy-1,2-benzoquinone.

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Synthesis and Single Crystal X-Ray Structure of Bis[4-oxo-3- (2-ethoxycarbonylphenyl)-3,4-dihydroquinazolin-2-yl]disulfide

Zeitschrift für Naturforschung B ◽

10.1515/znb-2009-0912 ◽

2009 ◽

Vol 64 (9) ◽

pp. 1065-1069 ◽

Cited By ~ 3

Author(s):

Mehdi Rimaz ◽

Jabbar Khalafy ◽

Khadijeh Tavana ◽

Katarzyna Ślepokura ◽

Tadeusz Lis ◽

...

Keyword(s):

Nmr Spectroscopy ◽

Single Crystal ◽

Elemental Analysis ◽

Structure Determination ◽

Room Temperature ◽

Sodium Ethoxide ◽

Reaction Conditions ◽

X Ray ◽

Ethyl Nitroacetate ◽

C Nmr

Diethyl 2,2´-thiocarbonyl-bis(azanediyl)dibenzoate was synthesized from the reaction of ethyl anthranilate with thiophosgene. Its treatment with sodium ethoxide in ethanol at room temperature gave ethyl 2-(4-oxo-2-thioxo-1,2-dihydroquinazolin-3(4H)-yl) benzoate, whereas in the presence of ethyl nitroacetate and under the same reaction conditions, the corresponding bis(quinazolin)disulfide was formed. Its structure was confirmed by IR, 1H and 13C NMR spectroscopy elemental analysis and single crystal X-ray structure determination.

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