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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

May 2020 issue

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Cover illustration: Push-pull olefins are a class of molecules containing a C=C bond that is conjugated with an electron-donor group on one side and an electron-acceptor substituent on the other side. The compound N-[(Z)-2-(2H-1,3,2-benzodioxaborol-2-yl)-2-phenyl­ethen­yl]-N-(propan-2-yl)aniline is a push-pull olefine that was obtained by ynamine hydroboration using a borandiol ester, while judiciously choosing the substituents on the ynamine nitrogen to increase the substrate reactivity. The resulting product comprises an amine as the electron-donating group (EDG), and a boronate as the electron-withdrawing group (EWG). A structural comparison between this compound and similar push-pull olefins through a statistical analysis of bond lengths in their B-C=C-N core units showed that they correlate with the perceived acceptor and donor strength of the groups. See: Gubler & Chen [Acta Cryst. (2020). E76, 710-714].

research communications


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The title compound is a 6-chloro­nicotinate salt of a one-dimensional cationic nickel(II) coordination polymer with 4,4′-bi­pyridine. The nickel(II) ion in the polymeric cation is octa­hedrally coordinated by four water mol­ecule O atoms and by two 4,4′-bi­pyridine N atoms. The 4,4′-bi­pyridine ligands act as bridges, connecting the symmetry-related nickel(II) ions into polymeric chains along the b-axis direction. In the extended structure, these chains, the anions and the water mol­ecules of crystallization are assembled into a three-dimensional network via strong O—H⋯O and O—H⋯N hydrogen bonds

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The title compound consists of perimidin and meth­oxy­phenol units. In the crystal, O—HPhnl⋯NPrmdn and N—HPrmdn⋯OPhnl (Phnl = phenol and Prmdn = perimidine) hydrogen bonds link the mol­ecules into infinite chains along the b-axis direction. C—H⋯π inter­actions may further stabilize the crystal structure.

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4-Cyclo­octa-1,5-diene)bis­(1,3-di­methyl­imidazol-2-yl­idene)iridium(I) iodide and (η4-cyclo­octa-1,5-diene)bis­(1,3-di­ethyl­imidazol-2-yl­idene)iridium(I) iodide were prepared using a modified literature method and crystallized from water in the monoclinic space group C2/m and the ortho­rhom­bic space group Pccn, respectively.

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The crystal structures of gallium and indium coordinated by the sexadentate ligand 1,1,1-tris­[(salicyl­idene­amino)­meth­yl]ethane are presented as different solvates. The syntheses, melting points, infra-red (IR) spectra, high-resolution mass spectra, and 1H and 13 NMR spectra are also reported.

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Terbium oxychloride, TbOCl, was synthesized via the simple heat-treatment of TbCl3·6H2O and its structure was determined by refinement against X-ray powder diffraction data. TbOCl crystallizes with the matlockite (PbFCl) structure in the tetra­gonal space group P4/nmm and is composed of alternating (001) layers of (TbO)n and n Cl.

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The crystal structure of Ni3Te2O2(PO4)2(OH)4 comprises a comparatively rare penta-coordinated TeIV atom, resulting in a [TeO3(OH)2] square-pyramidal coordination polyhedron.

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The di­hydro­benzo­thia­zine ring is distinctly folded across the S⋯N axis and a puckering analysis of its conformation was performed. In the crystal, two sets of weak C—HPh⋯ODbt (Ph = phenyl and Dbt = di­hydro­benzo­thia­zine) hydrogen bonds form layers parallel to the bc plane. The layers stack along the a-axis direction with inter­calation of the ester chains.

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The mol­ecular and crystal structure of bis­[benzyl 2-(heptan-4-yl­idene)hydrazine-1-carboxyl­ate-κ2N2,O]bis­(thio­cyanato)­nickel(II) is reported. Hirshfeld surface and simultaneous TGA–DTA analyses are also described

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The di­hydro­quinoline unit is slightly twisted and the hexyl groups extend out on either side. In the crystal, C—H⋯O hydrogen bonds form chains of mol­ecules extending along the b-axis direction, which are paired up by slipped π-stacking inter­actions. The ends of the hexyl groups from neighbouring chains are in contact but do not inter­calate.

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The title compounds, 5-(2H-1,3-benzodioxol-5-yl)-N-cyclo­hexyl­penta-2,4-dienamide, (I), and 5-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)penta-2,4-dien-1-one (II), are derivatives of piperine, which is known as a pungent component of pepper. Their geometrical parameters are similar to those of the three polymorphs of piperine, which indicate conjugation of electrons over the length of the mol­ecules. The extended structure of (I) features N—H⋯O amide hydrogen bonds, which generate C(4) [010] chains. The crystal of (II) features aromatic π–π stacking, as for two of three known piperine polymorphs.

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The title compound consists of two fluoro­phenyl groups and one butyl group equatorially oriented on a piperidine ring, which adopts a chair conformation. The dihedral angle between the mean planes of the phenyl rings is 72.1 (1)°. In the crystal, weak N—H⋯O and C—H⋯F inter­actions, which form R_{2}^{2}[14] motifs, link the mol­ecules into infinite C(6) chains propgagating along [001].

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In the title compound, [CrCl2(C10H24N4)][Cr(HCONH2)2(C10H24N4)][ZnCl4]2, the two CrIII ions each show a distorted octa­hedral coordination with four N atoms of cyclam in the equatorial plane and two Cl anions or O-bonded formamide groups in axial positions. The macrocyclic moieties adopt the most stable trans-III conformation. In the crystal, extensive N—H⋯Cl and C—H⋯Cl hydrogen bonds connect the [CrCl2(C10H24N4)]+ and [Cr(HCONH2)2(C10H24N4)]3+ cations and tetra­chlorido­zincate anions, forming a three-dimensional network.

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In the title carbohydrazide derivative, the carbohydrazide moiety is almost coplanar with the phenyl ring. The furan ring makes an angle with the phenyl ring of 34.47 (6)°. Hydrogen bonds link the mol­ecules into a two-dimensional network, which develops parallel to bc plane.

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A member of the novel solid-solution series SrFexV2–xO4 (x = 1.40) has been structurally characterized. Topologically, the compound belongs to the zeolite-type ABW.

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In the title compound, C18H16N2O3S, the dihedral angle between the mean planes of the quinazoline and phenyl rings is 86.83 (5)°. In the crystal, C—H⋯O inter­actions link the mol­ecules into infinite columns along the b-axis direction. Parallel columns inter­act by additional C—H⋯O hydrogen bonds.

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In this manuscript, we report the the crystal structure of di­phenyl­bis­(mesityl­imidazole)­borane tri­fluoro­methane­sulfonate. Weak inter­actions, such as π–π stacking are present in the structure.

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In the title mol­ecule, the imidazolo­pyridine and phenyl rings are nearly co-planar, and the 12-bromo­dodecyl side chain is directed so as to give the complete mol­ecule a V-shape.

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Two series of functionalized chalcones have been synthesized from a common family of precursors, and the structures of three examples from each series have been determined. The supra­molecular assembly, based upon C—H⋯O and C—H⋯π(arene) hydrogen bonds, is different in all of the examples examined.

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Two bis-chelated metal complexes of nickel(II) and copper(II) with N,S Schiff bases in a cis configuration are presented and compared with similar species in the CSD having trans-configured ligands.

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The mol­ecule in the title crystal has the shape of the letter V with the dihedral angle between the phthalazin-1-one and mesityl residues being 83.26 (4)°. Mol­ecules assemble into a linear, supra­molecular tape by phthalazinone-C6-C—H⋯O(sulfoxide) and π(phthalazinone-N2C4)–π(phthalazinone-C6) stacking inter­actions.

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The reaction of 2-(4′,4′-dimethyl-2′-oxazolin­yl)aniline (H2-L1) with Na[N(SiMe3)2] afforded colourless crystals of tetra­meric Na4(H-L1)4 (2). Reaction of either Na4(H-L1)4 (2) with YbCl3 or reaction of H2-L1 with Yb[N(SiMe3)2]3 afforded yellow crystals of the highly distorted octa­hedral complex Yb(H-L1)3 (3).

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The title compound is a demonstration of hydro­boration of ynamines with borandiol ester. The bond lengths of the resulting push–pull olefin are discussed.

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We report the phase transition of Mg0.85Fe0.15CO3 sp2- to Mg2.53Fe0.47C3O9 sp3-carbonate (MgCO3–II phase) at 98 GPa and describe their crystal structures by means of single-crystal X-ray diffraction experiments in laser-heated diamond anvil cells.

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The central cyclo­hexenone ring of the non-planar title compound adopts an envelope conformation. The crystal structure of the compound is stabilized by C—H⋯O and C—H⋯π inter­actions, forming a three-dimensional network.

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The title compound exists in the crystal as a dimer of ion pairs. Hydrogen bonding and weak π–π inter­actions along with N—H⋯π inter­actions are involved in consolidating this cluster. The three-dimensional crystal structure consists of stepped stacks of dimers of ion pairs associated by C—H⋯π(ring) and slipped π-stacking inter­actions.

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In the crystal structure of the title compound inter­molecular hydrogen-bonding inter­actions and weak C—H⋯π inter­actions between the constituents lead to the formation of a three-dimensional network. Hirshfeld surface analysis revealed that H⋯H inter­actions dominate the crystal packing.

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The title Schiff base compound was synthesized and its crystal structure characterized by X-ray diffraction. The mol­ecular structure, frontier orbitals and mol­ecular electrostatic potential map were also investigated by DFT methods.

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The synthesis and crystal structure are reported for a five-coordinate cobalt di­thiol­ene-phosphine complex [Co(pdt)2(PTA)] (pdt = phenyl­dithiol­ene; S2C2Ph2), produced by PTA ligand-induced cleavage of the cobalt bis­(di­thiol­ene) dimer [Co2(pdt)4].

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The crystal structures of two salt crystals of 2,2-bis­(4-methyl­phen­yl)hexa­fluoro­propane (Bmphfp) with amines, namely, dipyridinium 4,4′-(1,1,1,3,3,3-hexa­fluoro­propane-2,2-di­yl)dibenzoate 4,4′-(1,1,1,3,3,3-hexa­fluoro­propane-2,2-di­yl)di­benzoic acid (1) and a monohydrated ethyl­enedi­ammonium salt ethane-1,2-diaminium 4,4′-(1,1,1,3,3,3-hexa­fluoro­propane-2,2-di­yl)dibenzoate monohydrate (2) are reported.

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The title compound [Mn(OH2)2(C3H7NO)4][Cu5(C7H4NO3)4]·C3H7NO or cis-[Mn(H2O)2(DMF)4]{Cu[12-MCCu(II)N(shi)-4]}·DMF, where MC is metallacrown, shi3− is salicyl­hydroximate, and DMF is N,N-di­methyl­formamide, consists of a penta­copper(II) 12-metallacrown-4 anion that is charged-balanced with the cis-[Mn(DMF)4(OH2)2]2+ cation. In the {Cu[12-MCCu(II)N(shi)-4]}2− anion, all four CuII ions of the metallacrown ring and the one CuII ion of the central cavity are four-coordinate with a square-planar geometry. The MnII counter-cation is six-coordinate with an octa­hedral geometry.

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Single-crystal X-ray structure analysis revealed that Lu4Al2O9 is isostructural with Eu4Al2O9 and contains Lu atoms in six- and sevenfold coordination, together with tetra­hedral Al atoms.

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The title compound was obtained via a two-step synthesis involving the enole-mediated click Dimroth reaction of 4-azido­anisole with methyl 3-cyclo­propyl-3-oxo­propano­ate leading to the 5-cyclo­propyl-1-(4-meth­oxy­phen­yl)-1H-1,2,3-triazole-4-carb­oxy­lic acid and subsequent acid amidation with 4-chloro­aniline by 1,1′-carbonyl­diimidazole (CDI). In the extended structure, two mol­ecules arranged in a near coplanar position relative to the triazole ring planes are inter­connected by N—H⋯N and C—H⋯N hydrogen bonds into a homodimer. The dimers are linked by C—H⋯O inter­actions into ribbons.

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(2S,4aR,8aR)-6-Oxo-2,4a,6,8a-tetra­hydro­pyrano[3,2-b]pyran-2-carboxamide, a potentially effective anti­bacterial agent, was prepared by a chemoselective hydration of the corresponding nitrile using a heterogeneous catalytic method based on copper(II) supported on mol­ecular sieves, in the presence of acetaldoxime. It belongs to a new class of pyran­opyrans that possess anti­bacterial and phytotoxic activity.

Research communications

Research communications are designed to help authors bring out the science behind their structure determinations. Authors are encouraged to report more than one structure in the same communication and also to include the results of investigations with other techniques. The Research communications format makes Acta E the natural home for structure determinations with interesting science to report.

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