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Journals Acta Crystallographica. Sectio...

Acta Crystallographica. Section C, Structural Chemistry

https://read.qxmd.com/read/38511904/three-polymorphs-of-a-new-n-n-dipropylated-isoindigo-derivative
#1
JOURNAL ARTICLE
Wataru Jozuka, Sung Hoon Kim, Shinya Matsumoto
A newly synthesized N,N'-dipropyl-substituted isoindigo derivative, namely, 1-propyl-3-(1-propyl-1,2-dihydro-2-oxo-3H-indol-3-ylidene)-1,3-dihydro-2H-indol-2-one, C22 H22 N2 O2 , was found to have three polymorphic forms (denoted Forms I, II and III) under various crystallization conditions. Crystal structure analysis indicated that Form III had a significantly different molecular conformation from the other two polymorphs. Their different packing arrangements were correlated with differences in the intermolecular interactions...
April 1, 2024: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/38502537/crystal-structure-intermolecular-interactions-charge-density-distribution-and-adme-properties-of-the-acridinium-4-nitrobenzoate-and-2-amino-3-methylpyridinium-4-nitrobenzoate-salts-a-combined-experimental-and-theoretical-study
#2
JOURNAL ARTICLE
Hemalatha Balasubramanian, Petchi Raman Mariappan, Kumaradhas Poomani
Acridines are a class of bioactive agents which exhibit high biological stability and the ability to intercalate with DNA; they have a wide range of applications. Pyridine derivatives have a wide range of biological activities. To enhance the properties of acridine and 2-amino-3-methylpyridine as the active pharmaceutical ingredient (API), 4-nitrobenzoic acid was chosen as a coformer. In the present study, a mixture of acridine and 4-nitrobenzoic acid forms the salt acridinium 4-nitrobenzoate, C13 H10 N+ ·C7 H4 NO4 - (I), whereas a mixture of 2-amino-3-methylpyridine and 4-nitrobenzoic acid forms the salt 2-amino-3-methylpyridinium 4-nitrobenzoate, C6 H9 N2 + ·C7 H4 NO4 - (II)...
April 1, 2024: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/38470954/a-twofold-interpenetrated-two-dimensional-zinc-ii-coordination-polymer-for-the-highly-sensitive-detection-of-nitrofurantoin-in-aqueous-medium
#3
JOURNAL ARTICLE
Yan Wang, Wei Wei Cheng, Yi Mou, Shuai Wen, Dongkai Wang, Yun Shan Xue
A novel ZnII coordination polymer, namely, poly[{μ2 -bis[4-(2-methyl-1H-imidazol-1-yl)phenyl]methanone-κ2 N3 :N3' }(μ2 -5-bromobenzene-1,3-dicarboxylato-κ2 O1 :O3 )zinc(II)], [Zn(C8 H3 BrO4 )(C21 H18 N4 O)]n or [Zn(Br-BDC)(MIPMO)]n , (I), has been synthesized by the solvothermal method using 5-bromoisophthalic acid (Br-H2 BDC), bis[4-(2-methyl-1H-imidazol-1-yl)phenyl]methanone (MIPMO) and Zn(NO3 )2 ·6H2 O. Structure analysis showed that compound (I) displays twofold parallel interwoven sql nets...
April 1, 2024: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/38470953/syntheses-crystal-structures-and-intermolecular-interactions-of-six-novel-pyrimidin-2-yl-substituted-triaryltriazoles
#4
JOURNAL ARTICLE
Huijie Song, Ri Peng, Yi Zuo, Tao Wang, Dunru Zhu
Six new pyrimidin-2-yl-substituted triaryltriazoles, namely, 4-(4-R-phenyl)-3-(pyridin-2-yl)-5-(pyrimidin-2-yl)-1,2,4-triazoles [L1 : R = methoxy (OCH3 ); L2 : R = methyl (CH3 ); L3 : R = nil (H); L4 : R = bromo (Br); L5 : R = chloro (Cl); L6 : R = fluoro (F)] have been successfully synthesized with yields in the range 68.3-81.7%. Compounds L1-6 have been characterized by UV-Vis, FT-IR, 1 H NMR and ESI-MS spectroscopy, and elemental analysis. In addition, the structures of L2-6 and the ethanol monosolvate of L2 (L2 ·C2 H5 OH) have been determined by single-crystal X-ray diffraction...
April 1, 2024: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/38441142/crystal-structure-and-analytical-profile-of-1-2-diphenyl-2-pyrrolidin-1-ylethanone-hydrochloride-or-%C3%AE-d2pv-a-synthetic-cathinone-seized-by-law-enforcement-along-with-its-diluent-sugar-myo-inositol
#5
JOURNAL ARTICLE
Matthew R Wood, Ivan Bernal, Roger A Lalancette
A confiscated package of street drugs was characterized by the usual mass spectral (MS) and FT-IR analyses. The confiscated powder material was highly crystalline and was found to consist of two very different species, accidentally of sizes convenient for X-ray diffraction. Thus, one each was selected and redundant complete sets of data were collected at 100 K using Cu Kα radiation. The selected crystals contained: (a) 1,2-diphenyl-2-(pyrrolidin-1-yl)ethanone hydrochloride hemihydrate or 1-(2-oxo-1,2-diphenylethyl)pyrrolidin-1-ium chloride hemihydrate, C18 H20 NO+ ·Cl- ·0...
April 1, 2024: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/38411548/structure-and-absolute-configuration-of-natural-fungal-product-beauveriolide-i-isolated-from-cordyceps-javanica-determined-by-3d-electron-diffraction
#6
JOURNAL ARTICLE
Kshitij Gurung, Petr Šimek, Alexandr Jegorov, Lukáš Palatinus
Beauveriolides, including the main beauveriolide I {systematic name: (3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone, C27 H41 N3 O5 }, are a series of cyclodepsipeptides that have shown promising results in the treatment of Alzheimer's disease and in the prevention of foam cell formation in atherosclerosis. Their crystal structure studies have been difficult due to their tiny crystal size and fibre-like morphology, until now. Recent developments in 3D electron diffraction methodology have made it possible to accurately study the crystal structures of submicron crystals by overcoming the problems of beam sensitivity and dynamical scattering...
March 1, 2024: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/38407217/oxygen-quenching-of-structurally-characterized-5-10-15-20-tetrakis-4-fluoro-2-6-dimethylphenyl-porphyrinato-platinum-ii
#7
JOURNAL ARTICLE
Zane S Dash, Raymond Q Huang, Ana N Kimber, Opeyemi T Olubajo, Mark Polk, Oliver P Rancu, Lauren L Zhang, Jane Fu, Nejc Nagelj, Kristopher G Reynolds, Shao Liang Zheng, Dilek K Dogutan
The compound [5,10,15,20-tetrakis(4-fluoro-2,6-dimethylphenyl)porphyrinato]platinum(II), [Pt(C52 H40 F4 N4 )] or Pt(II)TFP, has been synthesized and structurally characterized by single-crystal X-ray crystallography. The Pt porphyrin exhibits a long-lived phosphorescent excited state (τ0  = 66 µs), which has been characterized by transient absorption and emission spectroscopy. The phosphorescence is extremely sensitive to oxygen, as reflected by a quenching rate constant of 5.0 × 108  M-1  s-1 , and as measured by Stern-Volmer quenching analysis...
March 1, 2024: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/38386080/synthesis-and-crystal-structure-of-a-silver-i-6-methylmercaptopurine-riboside-complex
#8
JOURNAL ARTICLE
Lamia L G Al-Mahamad, William Clegg
Silver nitrate reacts with 6-methylmercaptopurine riboside (6-MMPR) in aqueous solution containing methanol and dimethyl sulfoxide at room temperature to give a colourless crystalline complex, namely, bis(6-methylmercaptopurine riboside-κN7 )(nitrato-κ2 O,O')silver(I) 2.32-hydrate, [Ag(NO3 )(C11 H14 N4 O4 S)2 ]·2.32H2 O. The crystal structure, determined from synchrotron diffraction data, shows a central AgI ion on a crystallographic twofold rotation axis, coordinated in an almost linear fashion by two 6-MMPR ligands via atom N7 (purine numbering), with the nitrate counter-ion loosely coordinated as a bidentate ligand, forming a discrete molecular complex as an approximate dihydrate...
March 1, 2024: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/38358436/isostructural-behaviour-in-ammonium-and-potassium-salt-forms-of-sulfonated-azo-dyes
#9
JOURNAL ARTICLE
Alan R Kennedy, Jennifer B A Kirkhouse, Karen M McCarney, Olivier Puissegur
The structures of five ammonium salt forms of monosulfonated azo dyes, derivatives of 4-(2-phenyldiazen-1-yl)benzenesulfonate, with the general formula [NH4 ][O3 S(C6 H4 )NN(C6 H3 )RR']·XH2 O [R = OH, NH2 or N(C2 H4 OH)2 ; R' = H or OH] are presented. All form simple layered structures with alternating hydrophobic (organic) and hydrophilic (cation, solvent and polar groups) layers. To assess for isostructural behaviour of the ammonium cation with M+ ions, the packing of these structures is compared with literature examples...
March 1, 2024: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/38323998/crystal-structure-and-hirshfeld-surface-analysis-of-a-salt-of-antineoplastic-kinase-inhibitor-vandetanib
#10
JOURNAL ARTICLE
Haiwu Yang, Minyi Liang, Fang Tian
A salt of vandetanib, namely, 4-({4-[(4-bromo-2-fluorophenyl)amino]-6-methoxyquinazolin-7-yl}methoxy)-1-methylpiperazin-1-ium 2-(butylamino)-4-phenoxy-6-sulfamoylbenzoate acetonitrile monosolvate, C22 H25 BrFN4 O2 + ·C17 H19 N2 O5 S- ·C2 H3 N, composed of kinase inhibitor vandetanib and sulfamyl diuretic bumetanide in a 1:1 molar ratio, is reported. There is proton transfer between the piperidine ring of vandetanib and the carboxyl group of bumetanide to form the salt. In the vandetanib cation, the arene and pyrimidine rings are not coplanar, their planes subtending a dihedral angle of 60...
March 1, 2024: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/38281183/-cedrol-hemihydrate-a-natural-product-derived-from-drying-eastern-red-cedar-juniperus-virginiana-wood
#11
JOURNAL ARTICLE
Bryan C Chakoumakos, Xiaoping Wang
Cedrol-like compounds are of pharmacological interest due to their diverse range of medicinal effects and are used globally in traditional medicines and cosmetics. Many cedrol tautomers are known from molecular studies but few have been studied in crystalline form by X-ray diffraction. Acicular white crystals collected from the wood of eastern red cedar (Juniperus virginiana) are determined to be (+)-cedrol hemihydrate, namely, (1S,2R,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5 ]undecan-8-ol hemihydrate, C15 H26 O·0...
February 1, 2024: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/38281182/using-synchrotron-high-resolution-powder-x-ray-diffraction-for-the-structure-determination-of-a-new-cocrystal-formed-by-two-active-principle-ingredients
#12
JOURNAL ARTICLE
Mathieu Guerain, Natalia Correia, Luisa Roca-Paixão, Hubert Chevreau, Frederic Affouard
The crystal structure of a new 1:1 cocrystal of carbamazepine and S-naproxen (C15 H12 N2 O·C14 H14 O3 ) was solved from powder X-ray diffraction (PXRD). The PXRD pattern was measured at the high-resolution beamline CRISTAL at synchrotron SOLEIL (France). The structure was solved using Monte Carlo simulated annealing, then refined with Rietveld refinement. The positions of the H atoms were obtained from density functional theory (DFT) ground-state calculations. The symmetry is orthorhombic with the space group P21 21 21 (No...
February 1, 2024: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/38275159/hydrogen-bonding-interactions-in-5-fluorocytosine-urea-2-1-5-fluorocytosine-5-fluorocytosinium-3-5-dinitrosalicylate-water-2-1-1-and-2-amino-4-chloro-6-methylpyrimidine-6-chloronicotinic-acid-1-1
#13
JOURNAL ARTICLE
Marimuthu Sangavi, Narayanasamy Kumaraguru, Ray J Butcher, Colin D McMillen
Three new compounds, namely, 5-fluorocytosine-urea (2/1), 2C4 H4 FN3 O·CH4 N2 O, (I), 5-fluorocytosine-5-fluorocytosinium 3,5-dinitrosalicylate-water (2/1/1), 2C4 H4 FN3 O·C4 H5 FN3 O+ ·C7 H2 N2 O7 - ·H2 O, (II), and 2-amino-4-chloro-6-methylpyrimidine-6-chloronicotinic acid (1/1), C6 H4 ClNO2 ·C5 H6 ClN3 , (III), have been synthesized and characterized by single-crystal X-ray diffraction. In compound (I), 5-fluorocytosine (5FC) molecules A and B form two different homosynthons [R2 2 (8) ring motif], one formed via N-H...
February 1, 2024: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/38252461/%C3%AE-d-2-deoxyadenosine-an-irradiation-product-of-canonical-dna-and-a-component-of-anomeric-nucleic-acids-crystal-structure-packing-and-hirshfeld-surface-analysis
#14
JOURNAL ARTICLE
Peter Leonard, Aigui Zhang, Simone Budow-Busse, Constantin Daniliuc, Frank Seela
α-D-2'-Deoxyribonucleosides are products of the γ-irradiation of DNA under oxygen-free conditions and are constituents of anomeric DNA. They are not found as natural building blocks of canonical DNA. Reports on their conformational properties are limited. Herein, the single-crystal X-ray structure of α-D-2'-deoxyadenosine (α-dA), C10 H13 N5 O3 , and its conformational parameters were determined. In the crystalline state, α-dA forms two conformers in the asymmetric unit which are connected by hydrogen bonds...
February 1, 2024: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/38163291/synthesis-and-crystal-structure-of-ba-2-y-0-87-1-mn-1-71-1-te-5
#15
JOURNAL ARTICLE
Sweta Yadav, Jai Prakash
We report the structural characterization of a new quaternary telluride, Ba2 Y0.87(1) Mn1.71(1) Te5 , which was synthesized by the direct reaction of the elements inside a vacuum-sealed fused-silica tube. The quaternary phase is the first member of the Ba-M-Mn-Te system (M = Sc and Y). The composition and structure of the phase were elucidated using SEM-EDX (scanning electron microscopy-energy dispersive X-ray spectrometry) and single-crystal X-ray diffraction (SCXRD) studies. The title phase is nonstoichiometric and crystallizes in the monoclinic system (space group C2/m) having the refined unit-cell parameters a = 15...
January 1, 2024: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/38054474/crystal-structures-of-three-uranyl-acetate-bipyridine-complexes-crystallized-from-hydraulic-fracking-fluid
#16
JOURNAL ARTICLE
Abigail A Whittington, Alison R Keimowitz, Joseph M Tanski
Hydraulic fracking exposes shale plays to acidic hydraulic fracking fluid (HFF), releasing toxic uranium (U) along with the desired oil and gas. With no existing methods to ensure U remains sequestered in the shale, this study sought to add organic ligands to HFF to explore potential U retention in shale plays. To test this possibility, incubations were set up in which uranyl acetate and one organic bipyridine ligand (either 2,2'-, 2,3'-, 2,4'-, or 4,4'-bipyridine) were added to pristine HFF as the crystallization medium...
January 1, 2024: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/38318692/high-pressure-study-of-a-3d-4f-heterometallic-cueu-organic-skeleton
#17
JOURNAL ARTICLE
Ke Yang, Yuting Yang, Ziqin Yao, Sisi Cheng, Xue Cui, Xingyi Wang, Yi Han, Feiyan Yi, Guang Mo
We prepared a 3d-4f heterobimetallic CuEu-organic framework NBU-8 with a density of 1921 kg m-3 belonging to the family of dense packing materials (dense metal-organic frameworks or MOFs). This MOF material was prepared from 4-(pyrimidin-5-yl)benzoic acid (HPBA) with a bifunctional ligand site as a tripodal ligand and Cu2+ and Eu3+ as the metal centres; the molecular formula is Cu3 Eu2 (PBA)6 (NO3 )6 ·H2 O. This material is a very promising dimethylformamide (DMF) molecular chemical sensor...
February 1, 2024: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/38180035/x-ray-crystallographic-structure-of-a-novel-enantiopure-chiral-isothiourea-with-potential-applications-in-enantioselective-synthesis
#18
JOURNAL ARTICLE
J Alejandro Savin, C Gabriela Ávila-Ortíz, Marco Antonio Leyva-Ramírez, Eusebio Juaristi
The synthesis of a chiral isothiourea, namely, (4aR,8aR)-3-phenyl-4a,5,6,7,8,8a-hexahydrobenzo[4,5]imidazo[2,1-b]thiazol-9-ium bromide, C15 H17 N2 S+ ·Br- , with potential organocatalytic and anti-inflammatory activity is reported. The preparation of the heterocycle of interest was carried out in two high-yielding steps. The hydrobromide salt of the isothiourea of interest provided suitable crystals for X-ray diffraction analysis, the results of which are reported. Salient observations from this analysis are the near perpendicular arrangement of the phenyl ring and the mean plane of the heterocycle...
January 1, 2024: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/38032219/an-efficient-one-pot-synthesis-of-pyrazole-complexes-formed-in-situ-synthesis-crystal-structure-hirshfeld-surface-analysis-and-in-vitro-biological-properties
#19
JOURNAL ARTICLE
Anna Adach, Małgorzata Tyszka-Czochara, Marek Daszkiewicz
The molecular crystals of monomeric and dimeric pyrazole complexes were prepared via one-pot syntheses. These are dichloridobis(3,5-dimethyl-1H-pyrazole-κN1 )cobalt/zinc(0.2/0.8), [Co0.20 Zn0.80 Cl2 (C5 H8 N2 )2 ] or [Co0.2 Zn0.8 Cl2 (3,5-dmp)2 ] (1), and bis(μ-3,5-dimethyl-1H-pyrazole)-κ2 N1 :N2 ;κ2 N2 :N1 -bis[bromido/chlorido(0.7/0.3)bis(3,5-dimethyl-1H-pyrazole-κN1 )cobalt/zinc(0.1/0.9)], [Co0.20 Zn1.80 Br1.40 Cl0.60 (C5 H7 N2 )2 (C5 H8 N2 )2 ] or [Co0.1 Zn0.9 Br0.7 Cl0.3 (μ-3,5-dmp)(3,5-dmp)]2 (2)...
December 1, 2023: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/38019214/molecular-simulation-of-imperfect-structure-i-co-2-hydrate-growth-in-brine
#20
JOURNAL ARTICLE
Ziyi Fu, Xianwu Jing, Li Zhou, Qin Luo, Pengfei Zhang
In order to investigate the viability of carbon dioxide (CO2 ) storage in seawater, molecular dynamics techniques were employed to study the dynamic evolution of CO2 hydrate in saline water. The simulation was conducted under specific conditions: a temperature of 275 K, a pressure of 10 MPa and a simulated marine environment achieved using a 3.4 wt% sodium chloride (NaCl) solution. The total simulation time was 1000 ns. The results of the simulation indicate that the pre-existence of CO2 hydrate crystals as seeds leads to rapid growth of CO2 hydrate...
December 1, 2023: Acta Crystallographica. Section C, Structural Chemistry
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