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Journals Acta Crystallographica. Sectio...

Acta Crystallographica. Section C, Structural Chemistry

https://read.qxmd.com/read/37937944/structures-and-biological-activity-of-three-2-pyridin-2-yl-1h-benzimidazole-derivatives
#21
JOURNAL ARTICLE
Jarosław Sukiennik, Andrzej Olczak, Katarzyna Gobis, Izabela Korona-Głowniak, Katarzyna Suśniak, Andrzej Fruziński, Małgorzata Szczesio
Two new 2-(pyridin-2-yl)-1H-benzimidazole derivatives, namely, 2-(4-phenoxypyridin-2-yl)-1H-benzimidazole, C18 H13 N3 O, and 2-[4-(4-fluorophenoxy)pyridin-2-yl]-1H-benzimidazole, C18 H12 FN3 O, were synthesized and characterized by NMR spectroscopy. Crystal structure, biological activity and ADME analyses were performed for these two new compounds and a third compound, namely, 5,6-dimethyl-2-[4-(4-phenylpiperazin-1-yl)pyridin-2-yl]-1H-benzimidazole methanol monosolvate, C24 H25 N5 ·CH3 OH, the synthesis of which had been described previously...
December 1, 2023: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/37933622/1-pyridin-4-yl-4-thiopyridine-ptp-in-the-crystalline-state-pure-ptp-and-a-cocrystal-and-salt
#22
JOURNAL ARTICLE
Kinga Wzgarda-Raj, Marcin Wlaźlak, Olga Ksiąźkiewicz, Marcin Palusiak
The first in situ preparation and single-crystal structure identification of pure 1-(pyridin-4-yl)-4-thiopyridine (PTP), C10 H8 N2 S, a simple and basic derivative of mercaptopyridine, from a crystallization mixture is described. The same PTP was found in two multicomponent crystal forms with 3,5-dinitrobenzoic acid as a classic two-component cocrystal, namely, 1-(pyridin-4-yl)-4-thiopyridine-3,5-dinitrobenzoic acid (1/1), C7 H4 N2 O6 ·C10 H8 N2 S, and with 2-hydroxy-3,5-dinitrobenzoic acid as a salt formed via proton transfer from the hydroxy group of the acid to the pyridyl N atom of PTP, namely, 4-(4-sulfanylidene-1,4-dihydropyridin-1-yl)pyridin-1-ium 1-carboxy-3,5-dinitrophenolate, C10 H9 N2 S+ ·C7 H3 N2 O7 - ...
December 1, 2023: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/37929325/studies-of-%C3%AE%C2%BA-2-and-%C3%AE%C2%BA-3-tripyridylamine-complexes-of-ruthenium-and-%C3%AF-stacking-by-pyridyls
#23
JOURNAL ARTICLE
Jack Faller, Kevin J Chase, Jonathan Parr, Brandon Mercado
The reaction of tris(pyridin-2-yl)amine with [CyRuCl2 ]2 (Cy = p-isopropyltoluene or cymene) in refluxing diglyme led to the formation of cis-[RuCl2 {κ2 -(2-py)3 N}2 ]·CHCl3 (1a) after recrystallization from chloroform/pentane, or cis-dichloridobis[tris(pyridin-2-yl)amine-κ2 N,N']ruthenium(II) dichloromethane disolvate, [RuCl2 (C15 H12 N4 )2 ]·2CH2 Cl2 or cis-[RuCl2 {κ2 -(2-py)3 N}2 ]·2CH2 Cl2 (1b). Treatment of 1a with one equivalent of silver(I) hexafluoridoantimonate in dichloromethane gave [RuCl{κ2 -(2-py)3 N}{κ3 -(2-py)3 N}][SbF6 ]·CH2 Cl2 (2a)...
December 1, 2023: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/37874208/crystallographic-spectroscopic-and-thermal-studies-of-1-4-bromophenyl-5-2-5-dimethyl-1h-pyrrol-1-yl-3-methyl-1h-pyrazole
#24
JOURNAL ARTICLE
Erika Moreno-Suárez, Rafael Avila-Acosta, Karen Sánchez-Ramírez, Juan Carlos Castillo, Mario A Macías
The new title pyrrole-pyrazole derivative, C16 H16 BrN3 , was synthesized through a citric acid-catalyzed Paal-Knorr reaction between acetonylacetone and 1-(4-bromophenyl)-3-methyl-1H-pyrazol-5-amine under mild reaction conditions. This synthetic protocol is noteworthy for its utilization of stoichiometric amounts of the reactants, an ecofriendly solvent and a cost-effective, non-toxic and biodegradable organocatalyst. A comprehensive understanding of the molecular structure was gained through spectroscopic, thermal and X-ray crystallographic analyses...
November 1, 2023: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/37874207/proton-tautomerism-and-stereoisomerism-in-5-dimethylamino-methylidene-4-3-4-trifluoromethylphenyl-amino-1-3-thiazol-2-5h-ones-synthesis-crystal-structure-and-spectroscopic-studies
#25
JOURNAL ARTICLE
Andrii Pyrih, Andrzej Łapiński, Sylwia Zięba, Adam Mizera, Roman Lesyk, Andrzej K Gzella, Mariusz Jaskolski
5-[(Dimethylamino)methylidene]-4-{[3-(trifluoromethyl)phenyl]amino}-1,3-thiazol-2(5H)-one and the [4-(trifluoromethyl)phenyl]amino derivative, both C13 H12 F3 N3 OS, with the trifluoromethyl group substituted at the arene ring at the meta and para positions, were synthesized to study the structural changes associated with proton tautomerism of the amidine system. The studied compounds were found to be in the amine tautomeric form in both the solid and the liquid (dimethyl sulfoxide solutions) phase. In both isomers, the [(trifluoromethyl)phenyl]amino residue assumes a synperiplanar conformation with respect to the thiazolone system, while the 5-[(dimethylamino)methylidene] residue adopts the Z configuration...
November 1, 2023: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/37874206/mythical-compounds
#26
JOURNAL ARTICLE
Phillip E Fanwick
There is a need for validation methods to ensure the quality and consistency of reported data, but a recent article by Raymond and Girolami [Acta Cryst. (2023), C79, https://doi.org/10.1107/S2053229623007088] will alert chemists, crystallographers, referees, and editors to not always trust the crystal structure but also to ensure that the chemistry is consistent with previous chemistry.
November 1, 2023: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/37847639/perovskite-related-structures-of-ba-2-yalo-5-and-the-%C3%AE-and-%C3%AE-phases-of-ba-6-y-2-al-4-o-15-containing-alo-4-tetrahedra
#27
JOURNAL ARTICLE
Rayko Simura, Yamato Suzuki, Hisanori Yamane
Single crystals of Ba2 YAlO5 and of the α and β phases of Ba6 Y2 Al4 O15 suitable for X-ray structure analysis were obtained via grain growth of polycrystalline samples prepared by solid-state reactions. Ba2 YAlO5 was found to have a monoclinic crystal structure, with lattice parameters a = 7.2333 (7), b = 6.0254 (5), c = 7.4294 (7) Å and β = 117.249 (3)°, and to belong to the space group P21 /m, while α-Ba6 Y2 Al4 O15 was determined to be monoclinic, with a = 5...
November 1, 2023: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/37787071/crystal-structure-and-synthesis-of-the-bis-anthracene-dicuprate-dianion-as-the-dipotassium-salt-k-tetrahydrofuran-2-2-cu-9-10-%C3%AE-2-anthracene-2-the-first-anionic-arene-complex-of-copper
#28
JOURNAL ARTICLE
Victor G Young, William W Brennessel, John E Ellis
Reactions of (tricyclohexylphosphane)copper(I) chloride with two equivalents of potassium anthracene (KAn) in tetrahydrofuran (THF) at 200 K provides air-sensitive but thermally stable (at 293 K) solutions from which yellow crystalline blocks of bis[bis(tetrahydrofuran-κO)potassium] bis(μ-anthracene-κ2 C9 :C10 )dicopper, [K(THF)2 ]2 [{Cu(9,10-η2 -C14 H10 )}2 ] or [K(C4 H8 O)2 ]2 [Cu2 (C14 H10 )2 ], 1, were isolated in about 50% yield. Single-crystal X-ray crystallographic analysis of 1 confirmed the presence of the first known (arene)cuprate...
November 1, 2023: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/37746935/supramolecular-interactions-in-some-organic-hydrated-2-4-6-triaminopyrimidinium-carboxylate-and-sulfate-salts
#29
JOURNAL ARTICLE
Marimuthu Sangavi, Narayanasamy Kumaraguru, Colin D McMillen, Ray J Butcher
Four salts, namely, 2,4,6-triaminopyrimidinium 6-chloronicotinate dihydrate, C4 H8 N5 + ·C6 H3 ClNO2 - ·2H2 O, (I), 2,4,6-triaminopyrimidinediium pyridine-2,6-dicarboxylate dihydrate, C4 H9 N5 2+ ·C7 H3 NO4 2- ·2H2 O, (II), 2,4,6-triaminopyrimidinediium sulfate monohydrate, C4 H9 N5 2+ ·SO4 2- ·H2 O, (III), and 2,4,6-triaminopyrimidinium 3,5-dinitrobenzoate dihydrate, C4 H8 N5 + ·C7 H3 N2 O6 - ·2H2 O, (IV), were synthesized and characterized by X-ray diffraction techniques...
October 1, 2023: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/37746934/synthesis-structures-and-properties-of-two-donor-acceptor-acridone-based-compounds
#30
JOURNAL ARTICLE
Ziqiang Chen, Gaojie Xin, Penglian Gao, Yingying Jin
Two donor-acceptor acridone-based compounds, namely, 2-{10-[4-(diphenylamino)phenyl]acridin-9-ylidene}malononitrile (TPA-AD-DCN), C34 H22 N4 , and 2-{10-[4-(9H-carbazol-9-yl)phenyl]acridin-9-ylidene}malononitrile (CzPh-AD-DCN), C34 H20 N4 , have been synthesized in high yield and their structures determined. TPA-AD-DCN and CzPh-AD-DCN crystallized in the centrosymmetric space groups P\overline{1} and P21 /c, respectively. Both molecules adopt a `butterfly-like' configuration of the common part of the structure and differences occur within the substituents on the acridine N atom...
October 1, 2023: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/37737647/pressure-induced-metallization-in-the-absence-of-a-structural-transition-in-the-layered-transition-metal-dichalcogenide-zrse-2
#31
JOURNAL ARTICLE
Lingping Xiao, Xiaojie Yi
First-principles calculations were carried out on the ZrSe2 compound, which has been of interest owing to its technologically important physical properties. The structural, electronic and optical properties of this compound were investigated under pressure through the plane wave pseudopotential approach within the framework of density functional theory. A comparison between the computed crystal structure parameters and the corresponding experimental counterparts shows a very good agreement between them. Fitting the pressure-volume data using the third-order Birch-Murnaghan equation of state yielded a bulk modulus B0  = 38...
October 1, 2023: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/37733617/two-new-bismuth-salts-with-succinic-acid-synthesis-structural-spectroscopic-and-thermal-characterization
#32
JOURNAL ARTICLE
Evgeniya V Timakova, Liubov I Afonina, Tatiana N Drebushchak, Boris A Zakharov
Two novel bismuth succinate hydrates, namely, poly[[diaqua(μ3 -butane-1,4-dicarboxylato)hemi(μ-butane-1,4-dicarboxylato)bismuth] monohydrate], {[Bi(C4 H4 O4 )1.5 (H2 O)2 ]·H2 O}n (1), and poly[[μ-aqua-aqua(μ3 -butane-1,4-dicarboxylato)(μ-butane-1,4-dicarboxylato)-μ-oxido-dibismuth] monohydrate], {[Bi2 (C4 H4 O4 )2 O(H2 O)2 ]·H2 O}n (2), have been synthesized. Their crystal structures were determined by single-crystal X-ray diffraction and the compounds were characterized by IR and Raman spectroscopy, powder X-ray diffraction and thermal analysis...
October 1, 2023: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/37725081/x-ray-determined-structure-of-the-technetium-complex-tc-2-%C3%AE-co-2-nc-5-h-5-2-co-6-revisited-tc-2-%C3%AE-ome-2-nc-5-h-5-2-co-6-as-the-correct-formulation
#33
JOURNAL ARTICLE
Maaz Zuhayra, Arne Lützen, Miguel A Ruiz
Some of us reported previously the structure of di-μ-carbonyl-bis[tricarbonyl(pyridine)technetium], [Tc2 (μ-CO)2 (C5 H5 N)2 (CO)6 ], as the main product of the reaction of [Tc2 (CO)10 ] with pyridine at room temperature, using the reagent itself as solvent [Zuhayra et al. (2008). Inorg. Chem. 47, 10177-10182]. On the basis of an X-ray analysis of the product, a molecular structure was proposed with two bridging carbonyls displaying very unusual geometrical features, not explained at the time. Subsequent chemical considerations, coupled with density functional theory (DFT) calculations, prompted us to revise the original structure determination...
October 1, 2023: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/37725080/from-liquid-to-crystal-via-mechanochemical-grinding-unique-host-guest-hof-cocrystal
#34
JOURNAL ARTICLE
Shubham Som, Avantika Hasija, Deepak Chopra
Mechanochemical synthesis via grinding of trimesic acid (TA, C9 H6 O6 ) and 4-chlorophenyl diphenyl phosphate (4CDP, C18 H14 ClO4 P) (liquid at room temperature) in a 1:1 ratio resulted in the formation of an inclusion type of cocrystal. The crystallization of this phase via slow evaporation at low temperature (276-277 K) from methanol resulted in a rare `stairstep morphology' during the process of crystal growth. This morphology was not observed after crystallization of the compound from other solvents like toluene, dichloromethane, acetone, hexane and isooctane, and hence this was characteristically observed in methanol only...
October 1, 2023: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/37721716/a-structural-comparison-of-salt-forms-of-dopamine-with-the-structures-of-other-phenylethylamines
#35
JOURNAL ARTICLE
Alan R Kennedy, Laura Cruickshank, Pamela Maher, Zoe McKinnon
The structures of four salt forms of dopamine are reported. These are dopamine [2-(3,4-dihydroxyphenyl)ethan-1-aminium] benzoate, C8 H12 NO2 + ·C7 H5 O2 - , I, dopamine 4-nitrobenzoate, C8 H12 NO2 + ·C7 H4 NO4 - , II, dopamine ethanedisulfonate, 2C8 H12 NO2 + ·C2 H4 O6 S2 2- , III, and dopamine 4-hydroxybenzenesulfonate monohydrate, C8 H12 NO2 + ·C6 H5 O4 S- ·H2 O, IV. In all four structures, the dopamine cation adopts an extended conformation. Intermolecular interaction motifs that are common in the salt forms of tyramine can be found in related dopamine structures, but hydrogen bonding in the dopamine structures appear to be more variable and less predictable than for tyramine...
October 1, 2023: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/37642977/2-2-dithiobispyrazine-about-the-disulfide-bond
#36
JOURNAL ARTICLE
Kinga Wzgarda-Raj, Justyna Dominikowska, Natallia Husik, Agnieszka J Rybarczyk-Pirek
X-ray diffraction studies reveal that pyrazine-2-thiol undergoes condensation to 2,2'-dithiobispyrazine [systematic name: 2-(pyrazin-2-yldisulfanyl)pyrazine], C8 H6 N4 S2 (I), under aerial conditions. In the molecule of I, the pyrazine rings are arranged in an almost perpendicular manner, with an absolute value of the C-S-S-C torsion angle of -91.45 (6)°. A search in the Cambridge Structural Database confirmed that such a conformation is typical for disulfide compounds. Three different rotamers of disulfide I were studied using quantum theoretical studies...
September 1, 2023: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/37642976/hemilability-and-structural-considerations-in-complexes-of-platinum-ii-comprising-bis-diphenylphosphanyl-methane-monoxide-monosulfide-and-monoselenide
#37
JOURNAL ARTICLE
Jack Faller, Jonathan Parr
The structure of a platinum(II) complex containing (R)-(dimethylamino)ethylnapthyl and bis(diphenylphosphanyl)methane monosulfide ligands, namely, {(R)-1-[1-(dimethylamino)ethyl]napthyl-κ2 N,C2 }[(diphenylphosphanylmethyl)diphenylphosphine sulfide-κ2 P,S]platinum(II) hexafluoridoantimonate dichloromethane monosolvate, [Pt(C14 H16 N)(C25 H22 P2 S)][SbF6 ]·CH2 Cl2 , was determined. The structural features are compared with analogous platinum bis(diphenylphosphanyl)methane monoxide [dppm(O)] and bis(diphenylphosphanyl)methane monoselenide [dppm(Se)] complexes in relation to their potential hemilability and stereochemical nonrigidity...
September 1, 2023: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/37610289/the-synthesis-and-characterization-of-a-series-of-cocrystals-of-an-isoniazid-derivative-with-butan-2-one-and-propan-2-one
#38
JOURNAL ARTICLE
Matthew Clarke Scheepers, Andreas Lemmerer
Four cocrystals containing N'-(butan-2-ylidene)pyridine-4-carbohydrazide (izbt) and one cocrystal containing N'-isopropylideneisonicotinohydrazide (izact) were synthesized by reacting isoniazid with either butan-2-one (for the former) or acetone (for the latter). The coformers used to synthesize the izbt cocrystals were 2,4-dihydroxybenzoic acid, 2,5-dihydroxybenzoic acid, 2-chloro-4-nitrobenzoic acid and 1-naphthoic acid. 1-Naphthoic acid was also used with izact to form a cocrystal. The 1:1 cocrystals are: N'-(butan-2-ylidene)pyridine-4-carbohydrazide-1-naphthoic acid (izbt-1nta), C10 H13 N3 O·C11 H8 O2 , N'-(butan-2-ylidene)pyridine-4-carbohydrazide-2,4-dihydroxybenzoic acid (izbt-2,4-dhba), C10 H13 N3 O·C7 H6 O4 , N'-(propan-2-ylidene)pyridine-4-carbohydrazide-1-naphthoic acid (izact-1nta), C9 H11 N3 O·C11 H8 O2 , N'-(butan-2-ylidene)pyridine-4-carbohydrazide-2-chloro-4-nitrobenzoic acid (izbt-2c4n), C10 H13 N3 O·C7 H4 ClNO4 , and N'-(butan-2-ylidene)pyridine-4-carbohydrazide-2,5-dihydroxybenzoic acid (izbt-2,5-dhba), C10 H13 N3 O·C7 H6 O4 ...
September 1, 2023: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/37610288/pathological-crystal-structures
#39
JOURNAL ARTICLE
Kenneth N Raymond, Gregory S Girolami
Recent decades have seen enormous changes in the technology of crystal structure analysis, but the interpretation of these data still depends on human judgment, and errors are far from uncommon. Although analysing the crystallographic results with available software tools can catch many types of errors, others can be detected only by combining the knowledge of both crystallography and chemistry. We discuss several such examples from the published literature, and for each of them we identify what lessons they teach us...
September 1, 2023: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/37581896/accurate-x-ray-diffraction-data-required-for-proper-evaluation-of-bond-valence-sums-and-global-instability-indexes-redetermination-of-the-crystal-structures-of-diamond-like-cu-2-cdsis-4-and-cu-2-hgsns-4-as-a-case-study
#40
JOURNAL ARTICLE
Megan M Treece, Jordan C Kelly, Kate E Rosello, Andrew J Craig, Jennifer A Aitken
Our calculations of the global instability index (G) values for some diamond-like materials with the general formula I2 -II-IV-VI4 have indicated that the structures may be unstable or incorrectly determined. To compute the G value of a given compound, the bond valence sums (BVSs) must first be calculated using a crystal structure. Two examples of compounds with high G values, based on data from the literature, are the wurtz-stannite-type dicopper cadmium silicon tetrasulfide (Cu2 CdSiS4 ) and the stannite-type dicopper mercury tin tetrasulfide (Cu2 HgSnS4 ), which were first reported in 1967 and 1965, respectively...
September 1, 2023: Acta Crystallographica. Section C, Structural Chemistry
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