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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

September 2019 issue

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Cover illustration: Imidazolium salts are common building blocks for functional materials and in the synthesis of N-heterocyclic carbenes (NHC) as σ-donor ligands for stable metal complexes. The salt 1,3-bis­(4-hy­droxy­phen­yl)-1H-imidazol-3-ium chloride (IOH·Cl), is a new imidazolium salt with a hydroxy functionality. Its synthesis was achieved in high yield via a two-step procedure involving a di­aza­butadiened precursor followed by ring closure using tri­methylchloro­silane and paraformaldehyde. The structure of IOH·Cl consists of a central planar imidazolium ring with out-of-plane phenolic side arms. The hydroxyl functional groups present the possibility of tethering other chemical groups for varied applications, including catalysis, materials and biomedicine. See: Mertens, Parkin & Awuah [Acta Cryst. (2019). E75, 1311-1315].

research communications


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A cadmium germanium arsenide compound, Cd3Ge2As4, was synthesized using a double-containment fused quartz ampoule method within a rocking furnace and a melt-quench technique. The crystal structure was determined from single-crystal X-ray diffraction, scanning and transmission electron microscopies, and selected area diffraction and confirmed with electron backscatter diffraction. The chemistry was verified with electron energy loss spectroscopy.

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In the title di­thio­glycoluril derivative, there is a difference in the torsion angles between the thio­imidazole moiety and the meth­oxy­phenyl groups on either side of the mol­ecule [C—N—Car—Car = 116.9 (2) and −86.1 (3)°]. The N—C—N bond angle on one side of the di­thio­glycoluril moiety is slightly smaller than the one on the opposite side [110.9 (2)° cf. 112.0 (2)°], probably as a result of the steric effect of the methyl group.

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The crystal structure of a new mononuclear NiII complex with bis­(pyridin-2-yl)amine (dpyam) and benzoate (benz) is reported.

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The synthesis and crystal structures of 1,3-diethyl-5-{(2E,4E)-6-[(E)-1,3,3-tri­methyl­indolin-2-yl­idene]hexa-2,4-dien-1-yl­idene}pyrimidine-2,4,6(1H,3H,5H)-trione or TMI, C25H29N3O3, and 1,3-diethyl-2-sulfanyl­idene-5-[2-(1,3,3-tri­methyl­indolin-2-yl­idene)ethyl­idene]di­hydro­pyrimidine-4,6(1H,5H)-dione or DTB, C21H25N3O2S, are described. These compounds contain the same indole derivative donor group and differ in their acceptor groups (in TMI it contains oxygen in the para position, and in DTB sulfur) and the length of the π-bridge.

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The title compound, 1,3-bis­(4-hy­droxy­phen­yl)-1H-imidazol-3-ium chloride (IOH·Cl) is a new imidazolium salt with a hy­droxy functionality.

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The crystal structures of the fumarate salts of the psychomimetics MiPT and 4-HO-MiPT are reported. The extended structure of both compounds feature two-dimensional networks of ions connected through N—H⋯O and O—H⋯O hydrogen bonds.

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The title compound consists of a 3,6-bis­(pyridin-2-yl)pyridazine unit linked to a 4-[(prop-2-en-1-yl­oxy)meth­yl] moiety. The pyridine-2-yl rings are rotated slightly out of the plane of the pyridazine ring. In the crystal, C—H⋯N hydrogen bonds and C—H⋯π inter­actions link the mol­ecules, forming deeply corrugated layers approximately parallel to the bc plane and stacked along the a-axis direction.

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The title compound, bis­[butyl­tris­(1H-pyrazol-1-yl)borato]iron(II), belongs to the class of neutral scorpionate complexes. The crystal structure at low temperature and the magnetic susceptibility measurement in the high-temperature region reveal the low-spin character of the iron(II) ion.

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The title compound was synthesized from 2-(tri­fluoro­meth­yl)aniline by a multi-step reaction and is constructed from a pair of aromatic rings [2-(tri­fluoro­meth­yl)phenyl and tetra­zole], which are turned by 76.8 (1)° relative to each other because of significant steric hindrance of the tri­fluoro­methyl group at the ortho position of the benzene ring·In the crystal, very weak C—H⋯N and C—H⋯F hydrogen bonds and aromatic π–π stacking inter­actions link the mol­ecules into a three-dimensional network.

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The title compound is the first crystal structure of the pyrrolo­[1,2-c]oxazole ring system. In the crystal, weak C—H⋯O and C—H⋯F hydrogen bonds link the mol­ecules into [001] chains and π–π stacking inter­actions consolidate the structure.

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The structures of two sterically hindered silicon compounds feature inter­molecular C—H⋯π inter­actions in the solid state. The silapropan-2-ol compound also features an inter­molecular O—H⋯π inter­action.

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In the crystal, C—H⋯N(nitrile) short contacts and stacking inter­actions combine to link the anions into layers parallel to the (\overline{1}01) plane and separated by columns of tetra­methyl­ammonium cations.

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The structure of the title compound was determined using single crystals obtained more than 60 years ago at the Facultad de Química, Universidad de la República. The chemical structure of the compound, now confirmed by X-ray diffraction, was determined spectroscopically and was relevant in the determination of the structure of lanosterol and other triterpenoids in the early 50′s.

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In the title compound, inter­molecular N—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional supra­molecular network.


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A modified synthesis procedure allowed lapachol acetate (acetic acid 3-(3-methyl-but-2-en­yl)-1,4-dioxo-1,4-di­hydro- naphthalen-2-yl ester) to be obtained in high yield and its crystal structure is reported for the first time 80 years after its first synthesis. The lapachol acetate mol­ecular conformation is very similar to that of reported lapachol mol­ecules and other derivatives. The monoclinic P21/n crystal structure packs through weak inter­molecular π–π and C—H⋯O inter­actions as described by Hirshfeld surface analysis.

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The crystal structure of a binuclear mixed-valence ytterbium complex containing bridging and terminal 2-anthracene-substituted phenoxide ligands is described. One of the bridging ligands shows a π-inter­action between an anthracene bond and the ytterbium(II) centre.

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The title compound consists of the 5-bromo­indoline-2,3-dione unit linked by a 1-{2-[2-(2 chloro­eth­oxy)eth­oxy]eth­yl} moiety. In the crystal, inter­molecular C—HBrmind⋯ODio, C—HBrmind⋯OEthy, C—HChlethy⋯ODio and C—HChlethy⋯OChlethy (Brmind = bromo­indoline, Dio = dione, Ethy = eth­oxy and Chlethy = chloro­eth­oxy) hydrogen bonds link the mol­ecules into a three-dimensional structure, enclosing R_{2}^{2}(8), R_{2}^{2}(12), R_{2}^{2}(18) and R_{2}^{2}(22) ring motifs. The π–π contacts between the five-membered dione rings may further stabilize the structure.

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The title compound consists of a 2-hy­droxy-4-methyl­phenyl ring, a 2,4,6-tri­meth­oxy­phenyl ring and a prop-2-en-1-one connecting bridge. The overall conformations of the title compound are discussed and compared with those of related structures. In the crystal, mol­ecules are consolidated by O—H⋯O hydrogen bonds and weak C—H⋯O inter­actions.

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The cyclo­pent-3-ene ring has an envelope conformation with the tertiary C atom as the flap atom.

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The crystal structure of Zn(NH3)2Cl2 was redetermined at low temperature, revealing the positions of the hydrogen atoms.

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In the crystalline state, salicyl­aldehyde N(4)-morpholino­thio­semicarbazone forms sheets parallel to (002) and consisting of two parallel chains running in the a-axis direction and formed by N—H⋯O and C—H⋯O hydrogen bonds.

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The distorted title square-planar silver(I) complex was obtained in very good yield after gentle mixing of solutions of the N,N-di­ethyl­phenyl­azo­thio­formamide (ATF) ligand with silver hexa­fluorido­phosphate in tetra­hydro­furan. In the crystal, one sulfur atom from an ATF ligand of a neighboring complex coordinates to the silver atom, with a bond distance of 2.9884 (14) Å. This creates a polymeric zigzag chain propagating along the c-axis direction.

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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Acta E is included in the Emerging Sources Citation Index.

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