issue contents

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

November 2020 issue

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Cover illustration: In the search for new compounds with potential pharmaceutical applications, the new nitrobenzamide derivative N-{3-[(4-meth­oxy­phen­yl)carbamo­yl]phen­yl}-3-nitro­benzamide was synthesized and thoroughly characterized. The structure is held by a network of strong N-H...O and C-H...O hydrogen bonds. Hirshfeld surface analysis indicates these interactions, along with H...H and H...C/C...H contacts, contribute close to 90% to the crystal packing. The coupling of the title compound and of the well-known anticoagulant Apixaban with the human coagulation factor hfXa as the receptor protein was evaluated through molecular docking studies, indicating the compound has inhibitory activity. See: Moreno-Fuquen, Hurtado-Angulo, Arango-Daraviña, Bain & Kennedy [Acta Cryst. (2020). E76, 1762-1767].

research communications


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The structures of the four isomeric hydrogen-bonded 1:1 co-crystals of 6-methyl­quinoline with 2-chloro-4-nitro­benzoic acid, 2-chloro-5-nitro­benzoic acid, 3-chloro-2-nitro­benzoic acid and 4-chloro-2-nitro­benzoic acid have been determined at 185–190 K. In each crystal, the acid and base mol­ecules are linked by a short O—H⋯N hydrogen bond.

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A single crystal of Ba0.9Ce0.1LuAl0.2Si3.8N6.9O0.1 (barium cerium lutetium aluminosilicate nitride oxide) was obtained by heating a mixed powder of Ba3N2, Si3N4, Al, Lu2O3, and CeO2 at 2173 K for 1 h under N2 gas at 0.85 MPa. X-ray single-crystal structure analysis revealed that the title oxynitride is hexa­gonal and isostructural with BaYbSi4N7. (Ba,Ce) and Lu atoms occupy twelvefold and sixfold coordination sites, respectively.

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The crystal structure of the title compound consists of a dimeric CuI complex possessing a Cu2S2 core and contains thio­cyanate anions and allyl­thio­urea derivatives as chelating and bridging ligands. The dimeric CuI complexes are linked by N—H⋯S hydrogen bonds, forming a network extending in two dimensions parallel to (100).

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The title compound, thallium magnesium trichloride, has been identified as a scintillator with both moderate gamma-stopping power and moderate light yield. Knowledge of its crystal structure is needed for further development. This work determines the crystal structure of TlMgCl3 to be hexa­gonal P63/mmc (No. 194) and isostructural with RbMgCl3, contrary to previously reported data. Extending neutron diffraction measurements to high temperature, the data show that TlMgCl3 maintains this crystal structure from 290 K up through 725 K, approaching the melting point of 770 K.

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The metallacrown compound, NiII(OAc)2[12-MCMn(III)N(shi)-4](CH3OH)6·2CH3OH·H2O, where MC is metallacrown, shi3− is salicyl­hydroximate, and OAc is acetate, has an overall square shape that captures an NiII ion in a central cavity while the ring of the metallamacrocycle contains four MnIII ions. Two acetate anions, which are located on opposite faces of the MC, form bridges between the central NiII ion and two of the ring MnIII ions.

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The title compound, an (N^C)-cyclo­metalated gold(III) diazide, namely, di­azido­[5-eth­oxy­carbonyl-2-(5-eth­oxy­carbonyl­pyridin-2-yl)phenyl-κ2C1,N]gold(III), [Au(C17H16NO4)(N3)2] or Au(ppyEt)(N3)2, was synthesized by reacting Au(ppyEt)Cl2 with NaN3 in water for 24 h. The complex features a gold center with a square-planar environment.

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Earlier we reported the isolation of Goniotamirenone C [6-(2-chloro-1-hy­droxy-2-phenyl­eth­yl)-2H-pyran-2-one] from the leaf extracts of Goniothalamus tamirensis. Its gross structure was elucidated using NMR spectroscopic techniques and, on the basis of ECD calculations, the absolute configuration of this natural product was assigned as the syn isomer, (7S,8S)-Goniotamirenone C. In this paper we correct the structure of the natural product to the anti isomer from the semi-synthesis and single-crystal X-ray structure determination of (±)-Goniotamirenone C, which displays identical NMR spectroscopic data to the natural product.

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In the structure of the title compound, [Ni(C2H6N4O2)3]2+ cations and [Cr(C2O4)3]3– anions are ordered alternately into negatively charged hydrogen-bonded pillars running parallel to the a axis. These pillars delimit channels accommodating the charge-balancing NH4+ cations as well as the water mol­ecules of crystallization.

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In the crystal, the hydrogen bonds between the pyridine mol­ecule and the water mol­ecule, viz. Ohy­droxy—H⋯Owater, Ohy­droxy—H⋯Ohy­droxy, Owater—H⋯Ohy­droxy, and Owater—H⋯Npyridine, result in the formation of a ribbon structure running along [01\overline{1}].

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The synthesis, isolation and crystal structures of nickel(II) carbonyl, aceto­nitrile and ammonia complexes supported by a dianionic, pyridine dipyrrolide pincer ligand [pyrr2py]2−, namely, carbonyl[2,2′-(pyridine-2,6-di­yl)bis­(3,5-di-p-tolyl­pyrrolido-κN)]­nickel(II), [Ni(C41H33N3)(CO)], ammine[2,2′-(pyridine-2,6-di­yl)bis­(3,5-di-p-tolyl­pyrrolido-κN)]nickel(II), [Ni(C41H33N3)(NH3)], and (aceto­nitrile-κN)[2,2′-(pyridine-2,6-di­yl)bis­(3,5-di-p-tolyl­pyrrolido-κN)]nickel(II), [Ni(C41H33N3)(CH3CN)], as well as the free ligand 2,6-bis­(3,5-di-p-tolyl­pyrrol-2-yl)pyridine, C41H35N3 or [pyrr2py]H2 are reported.

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5-Hy­droxy-3,6,7,8-tetra­meth­oxy­flavone was isolated from a butanol extract of the herb Scutellaria nepetoides M. Pop. and its structure has been established by X-ray crystallographic analysis.

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The title compound, [systematic name: 5-(tri­fluoro­meth­yl)pyridine-2-carb­oxy­lic acid monohydrate], C7H4F3NO2·H2O, is the acid hydrate of a pyridine with a carb­oxy­lic acid group and a tri­fluoro­methyl substituent situated para to one another on the aromatic ring. The mol­ecule forms a centrosymmetric water-bridged hydrogen-bonding dimer with graph-set notation R_{4}^{4} (12). The dimers are further linked into a two-dimensional sheet via two longer inter­molecular hydrogen-bonding inter­actions between the second hydrogen atom on the bridging water mol­ecule and both a pyridine nitro­gen atom and carbonyl oxygen. The tri­fluoro­methyl groups extend out the faces of the sheet providing for F⋯F and C—H⋯F contacts between the sheets, completing the three-dimensional packing.

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We report here the synthesis, single-crystal structure, electrospray mass spectrum and NMR spectroscopy of a new six-coordinate cobalt(II) pincer complex. The pincer ligand, in this complex, which is novel, coordinates via three nitro­gen atoms (two triazole and one pyridine). The ligand is ambidentate and can coordinate via three nitro­gen atoms or two sulfur and one nitro­gen atoms. The cobalt(II) metal center has pseudo-octa­hedral geometry and based on the single-crystal structure, the pincer ligand coordinates in a meridional fashion with the metal and adjacent six-membered ring ligands all in a similar plane and forming two slightly distorted boat configurations

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The structure of the title compound is stabilized by the presence of N—H⋯O and C—H⋯O hydrogen bonds. Other inter­actions such as C—H⋯π are also important in the analysis of the Hirshfeld surface. Mol­ecular docking studies show this compound to be a potential anti­coagulant agent.

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In the title compound, the gold(I) centres of the cation are coordinated by the P=S groups of the di­sulfide ligands to form a chain polymer parallel to the c axis. Both independent gold atoms lie on the same twofold axis, and the midpoint of the H2C—CH2 bond lies on an inversion centre. The anions flank the polymeric chain; they are connected to it by short aurophilic inter­actions and C—H⋯Br contacts, and to each other by Br⋯Br contacts.

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In the title complex, the CuII is in a tetra­gonal–pyramidal environment. The crystal structure features O—H⋯Cl and C—H⋯Cl inter­actions.

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The 4-methyl­pyridine (4-Mepy) based dimeric copper(II) carboxyl­ate complex [Cu2(C10H19O2)4(C6H7N)2] or [Cu2(μ-O2CC9H19)4(4-Mepy)2] crystallizes with triclinic (P\overline{1}) symmetry. The two CuII ions exhibit a distorted square-pyramidal environment and are connected into a centrosymmetric paddle-wheel dinuclear cluster [Cu⋯Cu = 2.6472 (8) Å] via four bridging carboxyl­ate ligands arranged in the syn–syn coordination mode. The apical positions around the paddle-wheel copper centers are occupied by the N atoms of the 4-methyl­pyridine ligands. Parts of the deca­noate chains are disordered with occupancy ratios of 0.817 (9):0.183 (9) and 0.65 (5):0.35 (5).

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Fifteen 4-(2-meth­oxy­phen­yl)piperazin-1-ium salts with organic anions exhibit a range of hydrogen-bonded supra­molecular assemblies in the form of finite aggregates, a chain of rings, ribbons, sheets and three-dimensional networks.

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The title structure consists of [Ni(CN)4]2– square-planar anions separated by layers of (C10H10N3)+ cations. The crystal packing features N—H⋯N hydrogen bonds, which generate [101] chains.

addenda and errata


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.

Emerging Sources Citation Index

Acta E is included in the Emerging Sources Citation Index.

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