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Journal logoCRYSTALLOGRAPHIC
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ISSN: 2056-9890

March 2021 issue

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Cover illustration: A co-crystal formed by an endo/exo isomeric pair of diols was surprisingly obtained after attempts at separation by column chromatography and fractional crystallization experiments of a 2:1 mixture of the isomers failed. This rare phenomenon has been reported to result in unexpected combinations of isomers or structurally related compounds. The structure of thin plates of the 2:1 co-crystal of bi­cyclo­[3.3.0]octane-endo-3,endo-7-diol and bi­cyclo­[3.3.0]octane-endo-3,exo-7-diol was determined using synchrotron radiation. Hydrogen bonds involving the hydroxy groups form a helical chain around a pseudo-threefold screw axis. This hydrogen-bonding pattern has been observed in the structures of a few diol co-crystals. See: Chan, Bhadbhade & Bishop [Acta Cryst. (2021). E77, 270-276].

research communications


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The title IrIII complex was synthesized from the substitution reaction between the (ppy)2Ir(μ-Cl)2Ir(ppy)2 (ppy = deprotonated 2-phenyl­pyridine, C11H8N) dimer and 1,1-bis­(di­phenyl­phosphan­yl)methane (dppm, C25H22P2) under an argon gas atmosphere. The IrIII atom is coordinated by two C,N-bidentate ppy anions, a unidentate dppm ligand and a chloride anion in a distorted octa­hedral IrC2N2PCl arrangement.

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The CrIII ion in the [Cr(NCS)2(cyclam)]+ cation has a distorted octa­hedral coordination environment with four N atoms of cyclam and two N-bonded NCS groups in a cis arrangement. The cyclam ligand adopts the cis-V conformation.

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In the crystal of the new title octa­hydro­acridine, the mol­ecules are connected by C—H⋯π inter­actions, forming chains propagating along the b-axis direction that stack in a sandwich–herringbone arrangement.

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In the crystal structure of di-tert-butyl N,N′-{[13,15,28,30,31,33-hexa­ethyl-3,10,18,25,32,34-hexa­aza­penta­cyclo­[25.3.1.15,8.112,16.120,23]tetra­triaconta-1(31),3,5,7,9,12 (33),13,15,18,20,22,24,27,29-tetra­deca­ene-14,29-di­yl]bis­(methyl­ene)}dicarbamate methanol disolvate, a pair of solvent mol­ecules is located in the cavity of the host mol­ecule.

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In the crystal, mol­ecules are linked into dimers by pairs of C—H⋯O hydrogen bonds, thus generating [R_{2}^{2}](18) rings. The crystal packing of the title compound is dominated by H⋯H, Br⋯H, H⋯π and Br⋯π inter­actions.

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The mol­ecular and crystal structures of (I), C20H19N3O2, and (II), C22H21N3O, are similar because they differ only in the substituent at the hydrazide N atom where a phenyl­methyl­ene moiety for (II) is present instead of a furan­methyl­ene moiety for (I).

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The mol­ecular conformation is stabilized by an intra­molecular O—H⋯O hydrogen bond between the hy­droxy substituent on the benzene ring and one of the carbonyl groups of the acridinedione unit.

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The crystal structure of tribarium dicitrate penta­hydrate, [Ba3(C6H5O7)2(H2O)4](H2O), has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques.

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In the crystal, mol­ecules are linked by weak C—H⋯O hydrogen bonds, forming sheets lying parallel to the (002) plane. These sheets are connected only by weak van der Waals inter­actions.

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The title compound crystallizes with two independent mol­ecules in the asymmetric unit. In the crystal, strong inter­molecular O—H⋯O hydrogen bonds and weak inter­molecular C—H⋯O contacts link the mol­ecules, forming a three-dimensional network. In addition, weak π–π stacking inter­actions are observed.

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In the crystal, the mol­ecule of the title compound has crystallographically imposed twofold rotation symmetry. The crystal packing consists of layers parallel to the ab plane formed by O—H⋯N and C—H⋯O hydrogen bonds.

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The structure of bi­cyclo­[3.3.0]octane-endo-3,endo-7-diol and bi­cyclo­[3.3.0]octane-endo-3,exo-7-diol, C8H14O2 form 2:1 co-crystals in the monoclinic P21/n space group rather than undergoing separation by means of fractional recrystallization or column chromatography.

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Crystal structure analysis of N-[2-(4-fluoro-3-phen­oxy­benzo­yl)hydrazinecarbo­thio­yl]benzamide and its 4-meth­oxy derivative highlights the significance of strong and weak hydrogen bonds. The difference in the contributions of atom–atom contacts obtained from Hirshfeld surface analysis and fingerprint plots helps in distinguishing the variations in the crystal packing of the two compounds.

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A five-coordinate copper(II) complex with bpy and 2-(hy­droxy­meth­yl)tartronate ligands forms centrosymmetric dimers via Cu⋯O contacts [2.703 (2) Å].

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The C2NOS donor set about the tin atom in the title compound has a geometry inter­mediate between trigonal–bipyramidal and square-pyramidal. In the crystal, a helical, supra­molecular chain along the b-axis direction features amine-N—H⋯O(meth­oxy) hydrogen bonding.

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The mol­ecular and crystal structures were studied and a Hirshfeld surface analysis undertaken for the title benzo­thia­zine derivative, which has potential non-steroidal anti-inflammatory activity.

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The complex nickel(II) anion comprises a pseudomacrocyclic hydrazide-based ligand with an L shape. In the crystal, such anions are connected with the potassium cations and the water solvent mol­ecules, forming a three-dimensional polymeric framework, which is stabilized by an extensive system of hydrogen bonds.


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The structure of the product obtained from the reaction of pyridine-2,3-di­carb­oxy­lic acid and hydrated copper(II) chloride in hot aqueous NaOH solution was shown to be {[Cu3(μ-OH)2(H2O)2(μ-nicNO)4]}n (nicNO is pyridine-3-carboxyl­ate N-oxide), which evidently arose from deca­rboxylation and oxidation of the reactant acid. The structure has been reported previously using room-temperature data. Here, a more complete description of the inter­molecular inter­actions, including a Hirshfeld surface analysis, is reported.

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The crystal structures of two benzoyl amides: 2-chloro-4-eth­oxy-3,5-dimeth­oxy-N-(3-oxo­cyclo­hex-1-en-1-yl)benzamide and 2-chloro-N-(5,5-dimethyl-3-oxo­cyclo­hex-1-en-1-yl)-4-eth­oxy-3,5-di­meth­oxy­benzamide have been determined.

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Green-colored crystals of the title compound [Cu2(C19H23N7O)2(C2H3O2)4]n crystallized in the monoclinic P21/c space group. The dinuclear Cu center is coordinated by both acetate groups and 6-eth­oxy-N2,N4-bis­[2-(pyridin-2-yl)eth­yl]-1,3,5-triazine-2,4-di­amine ligands.

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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