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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

August 2020 issue

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Cover illustration: Copper(I) iodide complexes show a wide variety of structural properties. One of the five reported crystal structures of such complexes with 6-thioxopiperidin-2-one (SNO) displays new polymeric sheets based on fused [Cu3I3] six-membered rings with a screw-boat conformation. Parallel sheets are connected by SNO ligands interacting by N-H...O hydrogen bonds. See: Wheaton, Guzei & Berry [Acta Cryst. (2020). E76, 1336-1344].

research communications


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In the crystal, face-to-face π-π stacking inter­actions occur along the a-axis direction between the centroids of the 2,6-di­chloro­phenyl ring and the nitro-substituted benzene ring. In addition, these mol­ecules show intra­molecular N—H⋯Cl and C—H⋯O contacts and are linked by inter­molecular N—H⋯O and C—H⋯Cl hydrogen bonds, forming pairs of hydrogen-bonded mol­ecular layers parallel to (20\overline{2}).

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The structures of five 4-(4-fluoro­phen­yl)piperazin-1-ium salts of closely related aromatic acids all show different patterns of supra­molecular assembly.

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Five azetidin-2-ones are described based on the 1-(3,4,5-tri­meth­oxy­phen­yl)azetidin-2-one core with different substituents on the lactam 3 and 4 positions: (1) 3-(4-fluoro­phen­yl)-4-(4-meth­oxy­phen­yl); (2) 3-(furan-2-yl)-4-(4-meth­oxy­phen­yl); (3) 3-(naphthalen-1-yl)-4-(4-meth­oxy­phen­yl); (4) 3-(3,4-di­meth­oxy­phen­yl)-4-(4-meth­oxy­phen­yl); (5) 4,4-bis­(4-meth­oxy­phen­yl)-3-phenyl-1-(3,4,5-tri­meth­oxy­phen­yl)azetidin-2-one.

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The title compound crystallizes in the ortho­rhom­bic space group Pbca. The phenol ring is inclined to the benzo­nitrile ring by 25.65 (3)°. The configuration about the C=N bond is E, stabilized by a strong intra­molecular O—H⋯N hydrogen bond that forms an S(6) ring motif.

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The structures of the hydro­fumarate salts of two N,N-di­methyl­tryptamine (DMT) derivatives, the synthetic psychedelics N-ethyl-N-propyl­tryptamine (EPT) and N-allyl-N-methyl­tryptamine (MALT), are reported.

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The binary hexa­gonal inter­metallic, La24Ru11, was synthesized and the structure determined as part of a study of the rare-earth-rich part of the La–Ru system.

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In the title compound, the dihedral angle between the fused pyrazole and pyridine rings is 1.76 (7)°. The benzene and meth­oxy phenyl rings make dihedral angles of 44.8 (5) and 63.86 (5)°, respectively, with the pyrazolo­[3,4-b] pyridine moiety. An intra­molecular short S⋯O contact [3.215 (2) Å] is observed. The crystal packing features C—H⋯π inter­actions.

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The metallacrown complexes DyIIINa(3-OHben)4[12-MCMn(III)N(shi)-4](H2O)4·10DMA, 1, and DyIIINa(4-OHben)4[12-MCMn(III)N(shi)-4](H2O)4·4DMF, 2, where MC is metallacrown, shi3− is salicyl­hydroximate, 3-OHben is 3-hy­droxy­benzoate, DMA is N,N-di­methyl­acetamide, 4-OHben is 4-hy­droxy­benzoate, and DMF is N,N-di­methyl­formamide, consist of a macrocyclic mol­ecule with an [MnIII—N—O] repeat unit. For both 1 and 2, a DyIII ion is captured on the convex side of the central cavity, while a Na+ ion is captured on the concave side of the cavity. Four 3-hy­droxy­benzoate or 4-hy­droxy­benzoate anions bridge between the ring MnIII ions and the central DyIII ion.

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The title morpholino­chlorin adopts a ruffled conformation of its porphyrinic π-system chromophore inducing a red-shift of its optical spectrum compared to its chlorin analog.

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The conformational trimorphism of a chiral amide is described, in space groups P21 and P212121, with different orientations of the supra­molecular one-dimensional structures with respect to the twofold screw axis.

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The 5-bromo­pentyl chain is oriented so that the bromine atom is ca 4.4 Å from one of the methyl C atoms of the di­methyl­amino group. In the crystal, two sets of inversion-related C—H⋯π(ring) inter­actions form stacks of mol­ecules extending along the a-axis direction.

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In the title unsymmetrical tertiary amine, which arose from the ring-opening reaction of a di­hydro­benzoxazine, two 2,4-di­methyl­phenol moieties are linked by a 6,6′-(cyclo­hexyl­aza­nedi­yl)-bis­(methyl­ene) bridge: the dihedral angle between the phenol rings is 72.45 (7)°. The cyclo­hexyl ring adopts a chair conformation with the exocyclic C—N bond in an equatorial orientation.

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The title hydrazine carbodi­thio­ate derivative is highly twisted as seen in the C—S—S—C torsion angle of 90.70 (8)°; the mol­ecule is twofold symmetric. In the mol­ecular packing, mol­ecules are assembled into supra­molecular layers in the ab plane by methyl­ene-C—H⋯π(tol­yl) inter­actions.


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The crystal structure of a solid solution of ethyl and d3-methyl 2-[(4-methyl­pyridin-2-yl)amino]-4-(pyridin-2-yl)thia­zole-5-carboxyl­ate is reported.

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The crystal structures of two coordination compounds of N-benzoyl­glycine, viz. catena-poly[[[di­aqua­bis­(N-benzoyl­glycinato)cobalt(II)]-μ-aqua] dihydrate], {[Co(C9H8NO3)2(H2O)3]·2H2O}n, and catena-poly[[[di­aqua­bis­(N-benzoyl­glycinato)nickel(II)]-μ-aqua] dihydrate], {[Ni(C9H8NO3)2(H2O)3]·2H2O}n, are described.

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The FeII atom in the title complex, [Fe{H2B(3,5-(CH3)2-pz)(pypz)}2] (pz = pyrazole, pypz = pyridyl­pyrazole), is coordinated by two tridentate {H2B(pz)(pypz)} ligands in form of a distorted N6 octa­hedron.

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In the crystal, mol­ecules of the title compound, a potential ligand containing two 8-quinolinol and one 2-pyridine units, are linked by inter­molecular O—H⋯N and O—H⋯O quadruple hydrogen bonds, forming an inversion dimer with two R_{2}^{2}(7) ring motifs. The dimers are associated through a C—H⋯O hydrogen bond and four C—H⋯π inter­actions.

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Silver(I) 3-carb­oxy­benzene­sulfonate, Ag(O3SC6H4CO2H), has been found to undergo a reversible phase transition from monoclinic to triclinic between 160 and 150 K. The low-temperature triclinic structure (space group P\overline{1}) has been determined at 100 K.

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The packing of the title mol­ecular salt, in which the tin atom lies on a crystallographic inversion centre, is dominated by N—H⋯Cl hydrogen bonds.

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A linear gold-atom geometry defined by phosphane-P and thiol­ate-S atoms is found in the title compound. The packing is stabilized by a combination of fluoro­benzene-C—H⋯O(meth­oxy), phenyl-C—H⋯F, phenyl-C—H⋯S(thiol­ate) and phenyl-C—H⋯π(fluoro­benzene, phen­yl) inter­actions to generate a three-dimensional network.

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In the crystal, face-to-face π-π stacking inter­actions along the a-axis direction occur between the 2,6-di­chloro­phenyl ring and nitro-substituted benzene ring of the title mol­ecule. The mol­ecules are further linked by C—H⋯O contacts and N—H⋯O and C—H⋯Cl hydrogen bonds, forming pairs of hydrogen-bonded mol­ecular layers parallel to (100).

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The asymmetric unit of the title compound, C11H12N2O2·H2O, contains a disordered mol­ecule of 1,4,6-trimethyl-1,4-di­hydro-quinoxaline-2,3-dione and a solvent water mol­ecule. In the crystal, mol­ecules are linked by O—H⋯O and C—H⋯O hydrogen bonds into layers lying parallel to (10\overline{1}). The Hirshfeld surface analysis is carried out.

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The synthesis, crystal structure and physical properties of a novel one-dimensional zigzag chain-like CoII coordination polymer, [Co2(2-OHbenz)4(4,4′-bpy)2.5(H2O)]n, constructed from 4,4′-bi­pyridine (4,4′-bpy) and 2-hy­droxy­benzoate (2-OHbenz) are reported.

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Caesium propano­ate monohydrate is composed of two symmetry-independent Cs+ cations, which are situated on special position 4e, one symmetry-independent propano­ate mol­ecule in a general position and a pair of water mol­ecules also situated on special position 4e. Two pairs of these symmetry-independent cations, four propano­ate mol­ecules and two pairs of symmetry-independent water mol­ecules form a repeat unit, which gives rise to columns running along the c-axis direction. These columns are held together by inter­molecular Ow—H⋯Op (w = water, p = propano­ate) hydrogen bonds of moderate strength, and other pairs of moderate intra­molecular hydrogen bonds reinforce the cohesion within the columnar unit.

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The Diels–Alder cyclo­addition of cyclo­hepta­triene and maleic anhydride produces the title carb­oxy­lic anhydride; reaction of this anhydride with 4-bromo­phenyl­aniline forms the corresponding tetra­cyclic imide. The anhydride features C—H⋯O hydrogen bonds in the solid state, while the imide also features C—H⋯O hydrogen bonds as well as C—H⋯π and lone pair–π inter­actions.

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The structure of the title compound is made up of corrugated anionic layers of formula [BaCr(C2O4)3(H2O)3]nn– that leave voids accommodating the charge-compensating cations, [Ni(H2O)6]2+ (point group symmetry \overline{1}), as well as the water mol­ecules of crystallization.

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In the title Schiff base compound, the hy­droxy group forms a intra­molecular hydrogen bond to the imine N atom generating an S(6) ring motif. The 3-chloro­benzene ring is inclined to the phenol ring by 9.38 (11)°. The configuration about the C=N bond is E.

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The title compound, C15H12F3NO, crystallizes with a single mol­ecule in the asymmetric unit. The phenol ring makes a dihedral angle of 44.77 (3)° with the benzene ring of the tri­fluoro­methyl group. In the crystal, mol­ecules are linked by C—H⋯O inter­actions, forming polymeric chain along the b-axis direction.

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The title compound, C6H11NO2·2H2O2, is the richest (by molar ratio) in hydrogen peroxide among the peroxosolvates of aliphatic α-amino acids. Unusually for aliphatic α-amino acid peroxosolvates, the H2O2 mol­ecules are linked, forming infinite hydrogen-bonded hydro­peroxo chains running along the c-axis direction.

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Five copper(I) iodide coordination compounds were synthesized and characterized by single-crystal X-ray diffraction measurements; the resulting structures display a diverse array of structural features.

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The crystal of structure of (1,10-phen-H)[WOF5], a rare example of a [WOF5] salt in which the oxygen and fluorine atoms are ordered, is reported.

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A symmetrical dicarbonohydrazide was used to synthesize a centrosymmetric tetra­nuclear zinc(II) complex in which two of the zinc cations are penta­coordinated and the other two are hexa­coordinated.

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A known N-heterocyclic carbene precursor, zwitterionic 3,3′-[1,1′-(butane-1,4-di­yl)bis­(1H-imidazol-3-ium-3,1-di­yl)]bis­(propane-1-sulfonate) crystallized as its dihydrate and was characterized by single-crystal X-ray diffraction, revealing point group symmetry \overline{1} for the zwitterionic mol­ecule.

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The solid-state structures of two quaternary tryptammonium salts, N,N-dimethyl-N-n-propyl­tryptammonium (DMPT) iodide and N-allyl-N,N-di­methyl­tryptammonium (DMALT) iodide are reported.

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In the title quinoxaline mol­ecule, the dihedral angle angle between the benzene rings is 72.54 (15)°. In the crystal, mol­ecules are connected into chains extending parallel to (10\overline{1}) by weak C—H⋯O hydrogen bonds.

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The crystal exhibits weak intra­molecular π–π inter­actions between the phenyl rings. In the crystal, mol­ecules are linked via pairs of C—H⋯ O, forming inversion dimers. The dimers are further linked by pairs of C—H⋯π inter­actions, forming infinite chains along the c-axis direction.

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The title compound crystallizes in the alluaudite structure type. Its three-dimensional framework includes channels in which partially occupied sodium cations are situated.

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The title compound consists of discrete complexes with the composition Co(NCS)2(tetra­methyl­thio­urea)2, in which the CoII cations are tetra­hedrally coordinated by two N-bonded thio­cyanate anions and two tetra­methyl­thio­urea ligands. These complexes are linked by inter­molecular C—H⋯S hydrogen bonds into layers that are parallel to the ab plane.

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The two [3.3.1] metallacryptate complexes [DyAl6Na5(OAc)(Hshi)2(shi)7(DMF)8]·H2O·4DMF, 1, and [DyAl6Na5(OAc)(Hshi)2(shi)7(DMF)8.5]2·6.335DMF, 2, where shi3− is salicyl­hydroximate and DMF is N,N-di­methyl­formamide, both consist of an aluminium-based metallacryptand. In 1 and 2, the metallacryptand encapsulates a dysprosium(III) ion in the central cavity, and the resulting metallacryptates are connected to each other to generate a two-dimensional sheet.

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The crystal structures of DIN and TBT were determined by X-ray diffraction at 150 K. In the crystal of DINT, mol­ecules are linked via short N—O⋯I contacts, forming chains along [100]. In TBT, mol­ecules are linked by C—H⋯Br hydrogen bonds, forming chains along [010].

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Each of the two unique metal complex mol­ecules in the title compound shows a distorted N6 coordination set defined by three pairs of chelating ligands.

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The title ferrocene derivative including an alkyne and a para-nitro­phenyl substitution crystallizes in the P21/n space group. In the ferrocene unit, the penta­dienyl (Cps) rings are in an eclipsed conformation. Strong inter­molecular π–π-stacking, CH(Cp)—C(Cp), and O(p-nitro­phen­yl)—HC(Cp) inter­actions consolidate the crystal structure.

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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