Search Results - "Acta crystallographica. Section E, Crystallographic communications"

checkCIF validation ALERTS: what they mean and how to respond by Spek, Anthony L

“…Authors of a paper that includes a new crystal-structure determination are expected to not only report the structural results of inter-est and their…”
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Utilizing Hirshfeld surface calculations, non-covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing by Tan, Sang Loon, Jotani, Mukesh M., Tiekink, Edward R. T.

“…The analysis of atom-to-atom and/or residue-to-residue contacts remains a favoured mode of analysing the molecular packing in crystals. In this contribution,…”
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Crystal structure and Hirshfeld surface analysis of ethyl (3E)-5-(4-chlorophenyl)-3-{[(4-chlorophenyl)formamido]imino}-7-methyl-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate by Shaaban K. Mohamed, Joel T. Mague, Mehmet Akkurt, Abdallah M. Alfayomy, Sahar M. Abou Seri, Shaban A. A. Abdel-Raheem, Mokhtar A. Abd Ul-Malik

“…In the title molecule, C23H20Cl2N4O3S, the thiazole ring is planar while the pyrimidine unit fused to it adopts a screw-boat conformation. In the crystal,…”
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Structural characterization and Hirshfeld surface analysis of a Co II complex with imidazo[1,2- a ]pyridine by Seth, Saikat Kumar

“…A new mononuclear tetra-hedral Co complex, di-chlorido-bis-(imidazo[1,2- ]pyridine-κ )cobalt(II), [CoCl (C H N ) ], has been synthesized using a bioactive…”
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Crystal structure and Hirshfeld surface analysis of 2-methyl-3-nitro- N -[( E )-(5-nitro-thio-phen-2-yl)methyl-idene]aniline by Kansiz, Sevgi, Dege, Necmi, Ozturk, Seyhan, Akdemir, Nesuhi, Tarcan, Erdoğan, Arslanhan, Ali, Saif, Eiad

“…The title compound, C H N O S, synthesized by condensation of 5-nitro-thio-phene-2-carbaldehyde and 2-methyl-3-nitro-aniline, crystallizes in the…”
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Crystal structures of five halido gold complexes involving piperidine or pyrrolidine as ligands or (protonated) as cations by Döring, Cindy, Jones, Peter G.

“…In bromido(pyrrolidine-κ N )gold(I) bis(pyrrolidine-κ N )gold(I) bromide, [AuBr(pyr)]·[Au(pyr) 2 ]Br (pyr = pyrrolidine, C 4 H 9 N), 2 , alternating…”
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Crystal structure, Hirshfeld surface and crystal void analysis, intermolecular interaction energies, DFT calculations and energy frameworks of 2H-benzo[b][1,4]thiazin-3(4H)-one 1,1-dioxide by Ezaddine Irrou, Younesse Ait Elmachkouri, Ahmed Mazzah, Tuncer Hökelek, Amal Haoudi, Joel T. Mague, Mohamed Labd Taha, Nada Kheira Sebbar

“…In the title molecule, C8H7NO3S, the nitrogen atom has a planar environment, and the thiazine ring exhibits a screw-boat conformation. In the crystal,…”
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Crystal structure of AlPCl 8 by Seo, Hyeonjin, Shin, Seungyong, Hong, Seung-Tae

“…The crystal structure of aluminium phosphorus chloride (systematic name: phosphorus tetrachloride tetrachloridoaluminate), (PCl 4 )[AlCl 4 ] or AlPCl 8 , was…”
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Crystal structures and circular dichroism of {2,2′-[(1 S ,2 S )-1,2-diphenylethane-1,2-diylbis(nitrilophenylmethanylylidene)]diphenolato}nickel(II) and its ethanol solvate by Ito, Masataka, Chikaraishi Kasuga, Noriko, Matsuse, Ryo, Hirotsu, Masakazu

“…The title compound, [Ni(C 40 H 30 N 2 O 2 )] ( 1 ), with an optically active Schiff base ligand derived from 2-hydroxybenzophenone and (1 S ,2 S…”
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Crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies of ethyl 5-amino-2-bromoisonicotinate by Mahadevaiah, Harish Kumar, Shivanna, Harishkumar, Hanumaiah, Anil Kumar, Hirehalli Chikkegowda, Devarajegowda, Bandrehalli Siddagangaiah, Palakshamurthy

“…In the title compound, C 8 H 9 BrN 2 O 2 , the C—O—C—C torsion angle between isonicotine and the ethyl group is 180.0 (2)°. Intramolecular N—H...O and C—H...O…”
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Crystal structure of a solvated dinuclear Cu II complex derived from 3,3,3′,3′-tetraethyl-1,1′-(furan-2,5-dicarbonyl)bis(thiourea) by Le, Canh Dinh, Nguyen, Hoang Phuc, Pham, Chien Thang

“…Reaction between equimolar amounts of 3,3,3′,3′-tetraethyl-1,1′-(furan-2,5-dicarbonyl)bis(thiourea) ( H 2 L ) and CuCl 2 ·2H 2 O in methanol in the presence of…”
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Crystal structures of two polymorphs for fac -bromidotricarbonyl[4-(4-methoxyphenyl)-2-(pyridin-2-yl)thiazole-κ 2 N , N ′]rhenium(I) by Matsuda, Yuki, Nakamura, Ryota, Ozawa, Yoshiki, Abe, Masaaki

“…Crystallization of the title compound, fac -[ReBr(ppt-OMe)(CO) 3 ] (ppt-OMe = C 15 H 12 N 2 OS), from CH 2 Cl 2 / n -pentane (1:5 v / v ) at room temperature…”
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The cadmium oxidotellurates(IV) Cd 5 (TeO 3 ) 4 (NO 3 ) 2 and Cd 4 Te 5 O 14 by Eder, Felix, Weil, Matthias

“…Monoclinic single crystals of Cd 5 (TeO 3 ) 4 (NO 3 ) 2 (space group P 2 1 / c ), pentacadmium tetrakis[oxidotellurate(IV)] dinitrate, and of Cd 4 Te 5 O 14…”
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Synthesis and structure of pentakis(2-aminopyridinium) nonavanado(V)tellurate(VI) by Mrad, Houda, Maalaoui, Ahlem, Rzaigui, Mohamed, Akriche, Samah

“…In the title compound, (C 5 H 7 N 2 ) 5 [TeV 9 O 28 ], the tellurium and vanadium atoms are statistically disordered over two of the ten metal-atom sites in…”
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Crystal structure and Hirshfeld-surface analysis of an etoxazole metabolite designated R13 by Mohan Kumar, Thaluru M., Bhaskar, Besagarahally L., Priyanka, Prabhakar, Divakara, Thayamma R., Yathirajan, Hemmige S., Parkin, Sean

“…The etoxazole metabolite R13 , systematic name 4-(4- tert -butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)oxazole (C 21 H 21 F 2 NO 2 ), results from the…”
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Crystal structure and Hirshfeld surface analysis of bis(benzoylacetonato)(ethanol)dioxidouranium(VI) by Jabborova, Xolida, Tursinboyeva, Xusnida, Ruzieva, Bakhtigul, Turgunov, Kambarali, Ashurov, Jamshid, Tojiboev, Akmaljon, Daminova, Shahlo

“…A new uranium metal–organic complex salt, [U(C 10 H 9 O 2 ) 2 O 2 (C 2 H 6 O)], with benzoyl acetone, namely, bis(benzoylacetonato)(ethanol)dioxidouranium(VI),…”
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N , N ′-Dibenzylethylenediammonium dichloride by Marmande, Mary Helene, Baxter, Bailey N., Zeller, Matthias, Forbes, David C.

“…The isolation and crystalline structure of N , N ′-dibenzylethylenediammonium dichloride, C 16 H 22 N 2 2+ ·2Cl − , is reported. This was obtained as an…”
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Synthesis, crystal structure and absolute configuration of (3a S ,4 R ,5 S ,7a R )-7-(but-3-en-1-yn-1-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-2 H -1,3-benzodioxole-4,5-diol by Peixoto de Abreu Lima, Alejandro, Pandolfi, Enrique, Schapiro, Valeria, Suescun, Leopoldo

“…The absolute configuration of the title compound, C 13 H 16 O 4 , determined as 1 S ,2 R ,3 S ,4 R based on the synthetic pathway, was confirmed by…”
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Synthesis and structure of trans -2,5-dimethylpiperazine-1,4-diium dihydrogen diphosphate by Mrad, Houda, Elboulali, Adel, Baptiste, Benoît, Akriche, Samah

“…In the title salt, C 6 H 16 N 2 2+ ·H 2 P 2 O 7 2− , the complete dication is generated by a crystallographic centre of symmetry with the methyl groups in…”
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Crystal structure and Hirshfeld surface analyses, crystal voids, intermolecular interaction energies and energy frameworks of 3-benzyl-1-(3-bromopropyl)-5,5-diphenylimidazolidine-2,4-dione by Lamssane, Houda, Haoudi, Amal, Kartah, Badr Eddine, Mazzah, Ahmed, Mague, Joel T., Hökelek, Tuncer, Kandri Rodi, Youssef, Sebbar, Nada Kheira

“…The title molecule, C 25 H 23 BrN 2 O 2 , adopts a cup shaped conformation with the distinctly ruffled imidazolidine ring as the base. In the crystal, weak…”
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