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Acta Crystallographica. Section E, Crystallographic Communications

https://read.qxmd.com/read/38456062/synthesis-and-crystal-structure-of-the-adduct-between-2-pyridyl-selenyl-chloride-and-isobutyro-nitrile
#1
JOURNAL ARTICLE
Ayalew W Temesgen, Alexander A Sapronov, Alexey S Kubasov, Alexander S Novikov, Tuan Anh Le, Alexander G Tskhovrebov
The reaction between 2-pyridyl-selenenyl chloride and isobutyro-nitrile results in the formation of the corresponding cationic pyridinium-fused 1,2,4-seleno-diazole, namely, 3-(propan-2-yl)-1,2,4-[1,2,4]selena-diazolo[4,5-a]pyridin-4-ylium chloride, C9 H11 N2 Se+ ·Cl- , in high yield (89%). The structure of the compound, established by means of single-crystal X-ray analysis at 100 K, has monoclinic ( P 21 / c ) symmetry and revealed the presence of bifurcated chalcogen-hydrogen bonding Se⋯Cl- ⋯H-Cl, and these non-covalent contacts were analysed by DFT calculations followed by a topological analysis of the electron-density distribution (ωB97XD/6-311++G** level of theory)...
March 1, 2024: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/38456061/synthesis-characterization-and-crystal-structure-of-2-2-azido-phen-yl-3-oxo-3-h-indole-1-oxide
#2
JOURNAL ARTICLE
Pawan Dhote, Srinu Tothadi, Chepuri V Ramana
An attempt to explore the reactivity of the nitro group in the presence of gold catalysis in comparison to the azide group yielded intriguing results. Surprisingly, only the nitro group exhibited reactivity, ultimately giving rise to the formation of the title isatogen, C14 H8 N4 O2 . In the crystal structure, weak C-H⋯O hydrogen bonds and π-π stacking inter-actions link the mol-ecules. The structure exhibits disorder of the mol-ecule.
March 1, 2024: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/38456060/crystal-structure-of-di-ethyl-ammonium-dioxido-z-n-pyri-din-2-yl-car-bon-yl-azan-idyl-pyri-dine-2-car-box-imid-ato-vana-date-1-monohydrate
#3
JOURNAL ARTICLE
Bipul Mondal
The title compound, (C4 H12 N)[V(C12 H8 N4 O2 )O2 ]·H2 O, was synthesized via aerial oxidation on refluxing picolinohydrazide with ethyl picolinate followed by addition of VIV O(acac)2 and di-ethyl-amine in methanol. It crystallizes in the triclinic crystal system in space group P . In the complex anion, the dioxidovanadium(V) moiety exhibits a distorted square-pyramidal geometry. In the crystal, extensive hydrogen bonding links the water mol-ecule to two complex anions and one di-ethyl-ammonium ion. One of the CH2 groups in the di-ethyl-amine is disordered over two sets of sites in a 0...
March 1, 2024: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/38456059/crystal-structure-of-the-sodium-salt-of-mesotrione-a-triketone-herbicide
#4
JOURNAL ARTICLE
Olha Bereziuk, Kateryna Gubina, Viktor Trush, Vladimir Ovchynnikov
The crystal structure of the sodium salt of mesotrione, namely, catena -poly[[sodium-μ3 -2-[(4-methane-sulfonyl-2-nitro-phen-yl)carbon-yl]-3-oxo-cyclo-hex-1-en-1-olato] ethanol monosolvate], {[Na(C14 H12 NO7 S)]C2 H5 OH} n , is described. The X-ray structural analysis results reveal that the coordination sphere is established by two chelating O atoms, the O atom of the coordinated ethanol mol-ecule, and an O atom from the methyl-sulfonyl group of a neighboring mol-ecule. Simultaneously, an O atom of the cyclo-hexane fragment serves as a bridge to a neighboring sodium ion, forming a flat Na-O-Na-O quadrangle, thereby forming a mono-periodic polymer...
March 1, 2024: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/38456058/crystal-structure-of-tetra-kis-%C3%AE-2-hy-droxy-3-5-di-isoprop-yl-benzoato-bis-dimethyl-sulfoxide-copper-ii
#5
JOURNAL ARTICLE
Daniel G Shlian, Rachael H Summers, Katelyn Martinez, Rita K Upmacis
Metal complexes of 3,5-diiso-propyl-salicylate are reported to have anti-inflammatory and anti-convulsant activities. The title binuclear copper complex, [Cu2 (C13 H17 O3 )4 (C2 H6 OS)2 ] or [Cu(II)2 (3,5-DIPS)4 (DMSO)2 ], contains two five-coordinate copper atoms that are bridged by four 3,5-diiso-propyl-salicylate ligands and capped by two axial dimethyl sulfoxide (DMSO) moieties. Each copper atom is attached to four oxygen atoms in an almost square-planar fashion, with the addition of a DMSO ligand in an apical position leading to a square-pyramidal arrangement...
March 1, 2024: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/38456057/structural-characterization-of-a-new-samarium-sodium-heterometallic-coordination-polymer
#6
JOURNAL ARTICLE
Ashley M Hastings, Ashley Williams, Robert G Surbella Iii, Amy E Hixon, Ana Arteaga
Lanthanide-containing materials are of inter-est in the field of crystal engin-eering because of their unique properties and distinct structure types. In this context, a new samarium-sodium heterometallic coordination polymer, poly[tetra-kis-(μ2 -2-formyl-6-meth-oxy-phenolato)samarium(III)sodium(I)], {[SmNa(C8 H7 O3 )4 ]·solvent} n ( Sm-1 ), was synthesized and crystallized via slow evaporation from a mixture of ethanol and aceto-nitrile. The compound features alternating SmIII and NaI ions, which are linked by ortho -vanillin ( o -vanillin) ligands to form a mono-periodic chain-like coordination polymer...
March 1, 2024: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/38456056/crystal-structure-and-hirshfeld-surface-analysis-of-4-oxo-3-phenyl-2-sulfanyl-idene-5-thio-phen-2-yl-3-4-7-8-9-10-hexa-hydro-2-h-pyrido-1-6-a-2-3-d-di-pyrimidine-6-carbo-nitrile
#7
JOURNAL ARTICLE
Farid N Naghiyev, Victor N Khrustalev, Mehmet Akkurt, Huseyn M Mamedov, Ajaya Bhattarai, Ali N Khalilov, İbrahim G Mamedov
In the title compound, C21 H15 N5 OS2 , mol-ecular pairs are linked by N-H⋯N hydrogen bonds along the c- axis direction and C-H⋯S and C-H⋯O hydrogen bonds along the b- axis direction, with R 2 2 (12) and R 2 2 (16) motifs, respectively, thus forming layers parallel to the (10) plane. In addition, C=S⋯π and C≡N⋯π inter-actions between the layers ensure crystal cohesion. The Hirshfeld surface analysis indicates that the major contributions to the crystal packing are H⋯H (43...
March 1, 2024: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/38456055/syntheses-characterizations-crystal-structures-and-hirshfeld-surface-analyses-of-methyl-4-4-di-fluorometh-oxy-phen-yl-2-7-7-trimethyl-5-oxo-1-4-5-6-7-8-hexa-hydro-quinoline-3-carboxyl-ate-isopropyl-4-4-di-fluoro-meth-oxy-phen-yl-2-6-6-trimethyl-5-oxo-1-4-5
#8
JOURNAL ARTICLE
Sema Öztürk Yıldırım, Mehmet Akkurt, Ezgi Pehlivanlar, Gökalp Çetin, Rahime Şimşek, Ray J Butcher, Ajaya Bhattarai
The crystal structures and Hirshfeld surface analyses of three similar compounds are reported. Methyl 4-[4-(di-fluoro-meth-oxy)phen-yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate, (C21 H23 F2 NO4 ), ( I ), crystallizes in the monoclinic space group C 2/ c with Z = 8, while isopropyl 4-[4-(di-fluoro-meth-oxy)phen-yl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carb-oxyl-ate, (C23 H27 F2 NO4 ), ( II ) and tert -butyl 4-[4-(di-fluoro-meth-oxy)phen-yl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate, (C24 H29 F2 NO4 ), ( III ) crystallize in the ortho-rhom-bic space group Pbca with Z = 8...
March 1, 2024: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/38456054/omadacycline-dihydrate-c-29-h-40-n-4-o-7-%C3%A2-2h-2-o-from-x-ray-powder-diffraction-data
#9
JOURNAL ARTICLE
James A Kaduk, Nicholas C Boaz, Stacy Gates-Rector, Amy M Gindhart, Thomas N Blanton
The crystal structure of the title compound {systematic name: (4 S ,4a S ,5a R ,12a R )-4,7-bis-(di-methyl-amino)-9-[(2,2-di-methyl-propyl-amino)-meth-yl]-1,10,11,12a-tetra-hydroxy-3,12-dioxo-4a,5,5a,6-tetra-hydro-4 H -tetra-cene-2-carb-oxamide dihydrate, C29 H40 N4 O7 ·2H2 O} has been solved and refined using synchrotron X-ray powder diffraction data: it crystallizes in space group R 3 with a = 24.34430 (7), c = 14.55212 (4) Å, V = 7468.81 (2) Å3 and Z = 9...
March 1, 2024: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/38456053/-4-2-aminoethyl-morpholine-%C3%AE%C2%BA-2-n-n-di-bromidocadmium-ii-synthesis-crystal-structure-and-hirshfeld-surface-analysis
#10
JOURNAL ARTICLE
B Chidambaranathan, S Sivaraj, P Vijayamathubalan, S Abraham Rajasekar, S Selvakumar
The title compound, [CdBr2 (C6 H14 N2 O)], was synthesized upon complexation of 4-(2-aminoethyl)morpholine and cadmium(II) bromide tetra-hydrate at 303 K. It crystallizes as a centrosymmetric dimer, with one cadmium atom, two bromine atoms and one N , N' -bidentate 4-(2-aminoethyl)morpholine ligand in the asymmetric unit. The metal atom is six-coordinated and has a distorted octa-hedral geometry. In the crystal, O⋯Cd inter-actions link the dimers into a polymeric double chain and inter-molecular C-H⋯O hydrogen bonds form R 2 2 (6) ring motifs...
March 1, 2024: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/38456052/crystal-structure-of-the-tetra-ethyl-ammonium-salt-of-the-non-steroidal-anti-inflammatory-drug-nimesulide-polymorph-ii
#11
JOURNAL ARTICLE
Małgorzata Rybczyńska, Artur Sikorski
The crystal structure of the tetra-ethyl-ammonium salt of the non-steroidal anti-inflammatory drug nimesulide (polymorph II) (systematic name: tetra-ethyl-ammonium N -methane-sulfonyl-4-nitro-2-phen-oxy-anilinide), C8 H20 N+ ·C13 H11 N2 O5 S- , was determined using single-crystal X-ray diffraction. The title compound crystallizes in the monoclinic space group P 21 / c with one tetra-ethyl-ammonium cation and one nimesulide anion in the asymmetric unit. In the crystal, the ions are linked by C-H⋯N and C-H⋯O hydrogen bonds and C-H⋯π inter-actions...
March 1, 2024: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/38456051/synthesis-and-crystal-structures-of-bis-1-oxopyridin-2-olato-1-bis-penta-fluoro-phen-yl-silicon-iv-tetra-hydro-furan-pentane-2-1-1-bis-1-oxopyridin-2-olato-1-bis-p-tol-yl-silicon-iv-and-dimesitylbis-1-oxopyridin-2-olato-1-silicon-iv
#12
JOURNAL ARTICLE
Bradley M Kraft, William W Brennessel, Jordan W Andrews, Michael T Viggiani, Nathan F Kittrell, Matthew T Heckman
The neutral organosilicon(IV) complex, (C6 F5 )2 Si(OPO)2 (OPO = 1-oxopyridin-2-one, C5 H4 NO2 ), was synthesized from (C6 F5 )2 Si(OCH3 )2 and 2 equiv. of 1-hy-droxy-pyridin-2-one in tetra-hydro-furan (THF). Single crystals grown from the diffusion of n -pentane into a THF solution were identified as a THF hemisolvate and an n -pentane hemisolvate, (C6 F5 )2 Si(OPO)2 ·0.5THF·0.5C5 H12 ( 1 ). p -Tol-yl2 Si(OPO)2 ( 2 ) and mesit-yl2 Si(OPO)2 ( 3 ) crystallized directly from reaction mixtures of 2 equiv...
March 1, 2024: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/38456050/crystal-structures-of-sulfonamide-protected-bicyclic-guanidines-s-8-tert-butyl-dimethyl-sil-yl-oxy-meth-yl-1-2-2-4-6-7-penta-methyl-2-3-di-hydro-benzo-furan-5-yl-sulfon-yl-1-3-4-6-7-8-hexa-hydro-2-h-pyrimido-1-2-a-pyrimidin-1-ium-tri-fluoro-methane-sulfonate
#13
JOURNAL ARTICLE
Jamal M H Alaboosh, Steven P Hill, Benson M Kariuki, James E Redman
Two compounds, ( S )-8-{[( tert -butyl-dimethyl-sil-yl)-oxy]meth-yl}-1-[(2,2,4,6,7-penta-methyl-2,3-di-hydro-benzo-furan-5-yl)sulfon-yl]-1,3,4,6,7,8-hexa-hydro-2 H -pyrimido[1,2- a ]pyrimidin-1-ium tri-fluoro-methane-sulfonate, C27 H46 N3 O4 SSi+ ·CF3 O3 S- , ( 1 ) and ( S )-8-(iodo-meth-yl)-1-tosyl-1,3,4,6,7,8-hexa-hydro-2 H -pyrimido[1,2- a ]pyrimidin-1-ium iodide, C15 H21 IN3 O2 S+ ·I- , ( 2 ), have been synthesized and characterized. They are bicyclic guanidinium salts and were synthesized from N -( tert -but-oxy-carbon-yl)-l-me-thio-nine (Boc-l-Met-OH)...
March 1, 2024: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/38456049/-young-crystallographers-rejuvenate-crystallography-in-germany
#14
JOURNAL ARTICLE
Florian Meurer, Jakob Möbs, Melanie Nentwich, Tina Weigel, Jan-Philipp Wöhrle
Since its founding in 2013, the Young Crystallographers (YC) have become one of the most active working groups not only within their parent organization, the German Crystallographic Society (DGK), but also among other young crystallographers' groups in Europe and the world. The aim of the YC is and always has been to support early-career researchers in the diverse fields of crystallography and the rejuvenation of the field on a national scale. Over the past decade, we have curated events, platforms, and educational content tailored to foster collaboration and knowledge transfer among young crystallographers...
March 1, 2024: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/38456048/crystal-structure-and-hirshfeld-surface-analysis-of-3-phenyl-1-3-3-phenyl-quinoxalin-2-yl-oxy-prop-yl-1-2-di-hydro-quinoxalin-2-one
#15
JOURNAL ARTICLE
Nadeem Abad, Joel T Mague, Abdulsalam Alsubari, El Mokhtar Essassi, Abdullah Yahya Abdullah Alzahrani, Youssef Ramli
In the title compound, C31 H24 N4 O2 , the quinoxaline units are distinctly non-planar and twisted end-to-end. In the crystal, C-H⋯O and C-H⋯N hydrogen bonds link the mol-ecules into chains extending along the a -axis direction. The chains are linked through π-stacking inter-actions between inversion-related quinoxaline moieties.
March 1, 2024: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/38456047/crystal-structure-of-1-4-bis-4-methyl-phen-yl-amino-phen-yl-ethene-1-2-2-tricarbo-nitrile
#16
JOURNAL ARTICLE
Mamoun M Bader, Phuong-Truc Pham
The title compound, C25 H18 N4 , crystallizes in the centrosymmetric ortho-rhom-bic space group Pbca , with eight mol-ecules in the unit cell. The main feature noticeable in the structure is the impact of the tri-cyano-vinyl (TCV) group in forcing partial planarity of the portion of the mol-ecule carrying the TCV group and directing the mol-ecular packing in the solid state, resulting in the formation of π-stacks of dimers within the unit cell. Short π-π stack closest atom-to-atom distances of 3...
March 1, 2024: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/38456046/crystal-structure-and-hirshfeld-surface-analysis-of-z-n-chloro-4-ferrocenylphen-yl-imino-meth-yl-4-ferrocenylaniline-n-n-di-methyl-formamide-monosolvate
#17
JOURNAL ARTICLE
Riham Sghyar, Abdeslem Bentama, Amal Haoudi, Ahmed Mazzah, Joel T Mague, Tuncer Hökelek, El Mestafa El Hadrami, Nada Kheira Sebbar
The title mol-ecule, [Fe2 (C5 H5 )2 (C23 H17 ClN2 )]·C3 H7 NO, is twisted end to end and the central N/C/N unit is disordered. In the crystal, several C-H⋯π(ring) inter-actions lead to the formation of layers, which are connected by further C-H⋯π(ring) inter-actions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (60.2%) and H⋯C/C⋯H (27.0%) inter-actions. Hydrogen bonding, C-H⋯π(ring) inter-actions and van der Waals inter-actions dominate the crystal packing...
March 1, 2024: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/38456045/crystal-structure-of-4-benzo-d-thia-zol-2-yl-1-2-dimethyl-1-h-pyrazol-3-2-h-one
#18
JOURNAL ARTICLE
Heba A Elboshi, Rasha A Azzam, Galal H Elgemeie, Peter G Jones
In the title compound, C12 H11 N3 OS, the inter-planar angle between the pyrazole and benzo-thia-zole rings is 3.31 (7)°. In the three-dimensional mol-ecular packing, the carbonyl oxygen acts as acceptor to four C-H donors (with one H⋯O as short as 2.25 Å), while one methyl hydrogen is part of the three-centre system H⋯(S, O). A double layer structure parallel to (01) can be recognized as a subsection of the packing.
March 1, 2024: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/38456044/crystal-structure-and-characterization-of-a-new-one-dimensional-copper-ii-coordination-polymer-containing-a-4-amino-benzoic-acid-ligand
#19
JOURNAL ARTICLE
Alisha Gogia, Egor M Novikov, Ilia A Guzei, Marina S Fonari, Tatiana V Timofeeva
A CuII coordination polymer, catena -poly[[[aqua-copper(II)]-bis-(μ-4-amino-benz-o-ato)-κ2 N : O ;κ2 O : N ] monohydrate], {[Cu( p ABA)2 (H2 O)]·H2 O} n ( p ABA = p -amino-benzoate, C7 H4 NO2 - ), was synthesized and characterized. It exhibits a one-dimensional chain structure extended into a three-dimensional supra-molecular assembly through hydrogen bonds and π-π inter-actions. While the twinned crystal shows a metrically ortho-rhom-bic lattice and an apparent space group Pbcm , the true symmetry is monoclinic (space group P 2/ c ), with disordered Cu atoms and mixed roles of water mol-ecules (aqua ligand/crystallization water)...
March 1, 2024: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/38456043/crystal-structure-hirshfeld-surface-analysis-and-dft-study-of-n-2-nitro-phen-yl-male-imide
#20
JOURNAL ARTICLE
Maribel Montoya-Garcia, Héctor Cortes-Hernandez, Richard D'Vries, Hoover Valencia-Sanchez
The title compound [systematic name: 1-(2-nitro-phen-yl)pyrrole-2,5-dione], C10 H6 N2 O4 , crystallizes in the monoclinic system (space group P 21 / n ) with two mol-ecules in the asymmetric unit, which are linked by C-H⋯O hydrogen bonds. Hirshfeld surface analysis showed that the most significant contributions to the crystal packing are from H⋯O/O⋯H, H⋯C/C⋯H and H⋯H inter-actions, which contribute 54.7%, 15.2% and 15.6%, respectively. A DFT study was conducted using three different levels of theory [(B3LYP/6-311+G( d,p ), wB97XD/Def2TZVPP and LC-wpbe/6-311( 2 d,2p )] in order to determine the stability, structural and electronic properties of the title mol-ecule with a view to its potential applications and photochemical and copolymer properties...
March 1, 2024: Acta Crystallographica. Section E, Crystallographic Communications
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