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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

February 2021 issue

Highlighted illustration

Cover illustration: In the crystal structure of [3,10-bis­(4-fluoro­pheneth­yl)-1,3,5,8,10,12-hexa­aza­cyclo­tetra­deca­ne]nickel(II) diperchlorate, [Ni(C24H36F2N6)](ClO4)2, the complex cation exhibits statistical (50:50) whole-molecule disorder about the crystallographic twofold axis of the space group, C2/c. Hydrogen bonding with the perchlorate anions binds the structure into a three-dimensional network. See: Kwak & Chang [Acta Cryst. (2021). E77, 148-152].

research communications


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The title centrosymmetric deca­aluminum cluster, Al10O4(OH)8(C3HF6O)14, contains two OAl4 units and a central Al2(O)2 bridge.

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The structure of the title compound exhibits a folded conformation with the three arms all on the same side of the tertiary N atom. The crystal packing features π–π inter­actions.

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The central six-membered ring of the title compound has a slightly distorted half-chair conformation while the conformation of the fused pyrrolidine ring is that of an envelope. Mol­ecules are connected by inter­molecular C—H⋯O hydrogen bonds, C—H⋯π inter­actions and π–π stacking inter­actions, forming a three dimensional network.

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Single crystals of SnCl2·MePyNO, 1, and SnCl2·2MePyNO, 2, have been synthesized and structurally characterized by X-ray diffraction to investigate the structural changes of MePyNO as a result of its different coordination modes and the variation of the coordination geometry at the tin(II) atoms.

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A series of unsubstituted, mono- and di-N-methyl­ated perimidines were prepared and studied by single-crystal X-ray analysis and 1H NMR spectroscopy.

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The crystal structures of the fumarate salts of three prodrugs of synthetic psychedelics (4-AcO-MET, 4-AcO-MALT and 4-AcO-DALT) are reported.

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In the crystal of the title compound, which shows blue–green emission, the mol­ecules are connected via C—H⋯Cl/F, halogen⋯π and weak π–π stacking inter­actions.

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The crystal structure of a dimeric ZnII complex with picolinamide and azido ligands is characterized in the solid state and in solution.

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A new member of the bulky N,N′-bis­(2,6-diiso­propyl­phen­yl)aryl­amidine family is reported herein: the N,N′-bis­(2,6-diiso­propyl­phen­yl)-4-pyridyl­amidine is a symmetrically N,N′-disubstituted aryl­amidine containing a 4-pyridyl substituent on the carbon atom of the N–C–N linkage and bulky 2,6-diiso­propyl­phenyl groups on the nitro­gen atoms.

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The heterocyclic portion of the tetra­hydro­iso­quinoline unit is planar and an intra­molecular N—H⋯N hydrogen bond and a C—H⋯π(ring) inter­action help to determine the overall conformation. In the crystal, O—H⋯O hydrogen bonds form inversion dimers, which are connected by C—H⋯O hydrogen bonds, forming layers parallel to (10[\overline{1}]).

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In the title compound, each boron atom is four-coordinated by two fluorine atoms, a pyrrole N atom and an imine N atom. Both imine CH=N groups adopt a trans conformation. In the crystal, the mol­ecules self-assemble into a pillar structure through C—H⋯F hydrogen bonds and π–π inter­actions.

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The triazene derivative, (E)-1,3-dimethyl-2-[(4-nitro­phen­yl)triaz-2-enyl­idene]-2,3-di­hydro-1H-imidazole was synthesized by coupling 1,3-di­methyl­imidazolium iodide with 1-azido-4-nitro benzene. The title compound has monoclinic (C2/c) symmetry and an E conformation about the –N= N– bond.

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The asymmetric unit of the title two-dimensional polymer, sodium 2-[1-methyl-5-(4-methyl­benzo­yl)-1H-pyrrol-2-yl]acetate dihydrate, Na+·C15H14NO3·2H2O, contains two sodium cations, two organic anions and two water mol­ecules. The title compound exhibits analgesic, anti-inflammatory and anti­pyretic activities.

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The title compound is a Schiff base formed from 5-nitro­thio­phene-2-carbaldehyde and 2-methyl-3-nitro­aniline. In the crystal, the mol­ecules are linked by weak C—H⋯O hydrogen bonds.

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The crystal and mol­ecular structures of 2-chloro-3-nitro-5-(tri­fluoro­meth­yl)benzoic acid and 2-chloro-3-nitro-5-(tri­fluoro­meth­yl)benzamide, two precursors for the synthesis of 8-nitro-1,3-benzo­thia­zin-4-ones, a promising class of new anti­tuberculosis drug candidates, are described.

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A new nickel(II) complex of a hexa­aza­macrocycle containing 4-flurophenethyl pendant arms was synthesized by metal template condensation in a one-pot reaction of formaldehyde and amines in the presence of nickel(II) ions and its X-ray crystal structure was determined.

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The structure of a cadmium(II) aroylhydrazone complex, viz. bis­{2-hy­droxy-N′-[1-(pyrazin-2-yl)ethyl­idene]benzohydrazidato}cadmium(II) is described.


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Crystal structures of three compounds with the formula [Cu(phen)(H2O)3(MF6)]·H2O (M = Ti, Zr, Hf) based on bimetallic Λ-shaped mol­ecules and a related salt with the formula [Cu(phen)(H2O)2F]2[HfF6]·H2O are reported.

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The solid-state structure of RuPhos (2-di­cyclo­hexyl­phosphanyl-2′,6′-diisopropoxybiphen­yl) is presented for the first time and discussed in detail. The phosphine cone angle is computed and compared to the cone angles of other phosphine ligands.

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In the crystal of the title compound, the formation of an intra­molecular O–H⋯O hydrogen bond between the hy­droxy group and the meth­oxy group at the 1,2-positions of the acenaphthene ring core giving rise to a five-membered cyclic organization is observed. In the mol­ecular packing, a pair of non-classical C—H⋯O hydrogen bonds forms centrosymmetric dimeric structures.

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A novel oxastannaborininol, 1,1-dibutyl-1H,3H-naphtho­[1,8-cd][1,2,6]oxastannaborinin-3-ol, has been synthesized and crystallized. It is the first reported compound with a heterocycle containing an Sn–O–B unit.

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The asymmetric unit of the title compound, C24H21NO4, contains four mol­ecules. Each mol­ecule displays intra­molecular N—H⋯O hydrogen bonds and C—H⋯O inter­actions. The crystal packing is characterized by C—H⋯O hydrogen-bonding inter­actions, resulting in chain formation in the [001] direction, and C—H⋯π inter­actions.

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The structures of the di­methyl­ated versions of two natural products found in toad secretions, bufotenine and bufotenidine, are reported, as well as the hydrate of 2,5-di­methyl­bufotenidine.

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The supra­molecular structure of the compound is stabilized by a three-dimensional array of N—H⋯O and C—H⋯N hydrogen bonds and C—H⋯π inter­actions.

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The reaction of 4-amino-1,5-dimethyl-2-phenyl-1,2-di­hydro­pyrazol-3-one with 4-meth­oxy­benzo[1,3]dioxole-5-carbaldehyde resulted in the title compound, which crystallizes in space group C2/c. Two solvent-accessible voids, each of 397 Å3, were found to be evident in the crystal structure.

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In the title compound, the mol­ecules stack parallel with the a axis with multiple H⋯O contacts involving the axial H and O atoms. Many more H⋯O contacts between the stacks exist, which mostly involve the equatorial hydrogen and oxygen atoms. The highly polarized hydrogen atoms of the –SO2—CH2—SO2– moiety make no exceptionally short H⋯O contacts but clearly play a leading role in the formation of the stacks.

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The amine 8-{4-[(6-phenyl­pyridin-3-yl)meth­yl]piperazin-1-yl}-3,4-di­hydro­quinolin-2(1H)-one was crystallized as the hydro­chloride salt 4-(2-oxo-1,2,3,4-tetra­hydro­quinolin-8-yl)-1-[(6-phenyl­pyridin-3-yl)meth­yl]piperazin-1-ium chloride. Its structure is compared to that of the salt 4-(2-oxo-1,2,3,4-tetra­hydro­quinolin-8-yl)-1-{[6-(4-fluoro­phen­yl)pyridin-3-yl]meth­yl}piperazin-1-ium chloride monohydrate, a fluorinated analogue.

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In the hydrated title salt, [C22H48N4]Cl4·4H2O, the cation lies about an inversion centre. The macrocyclic ring adopts an exodentate (3,4,3,4)-D conformation. In the crystal, O—H⋯Cl, N—H⋯Cl and N—H⋯O hydrogen bonds connect the chloride anions, tetra­protonated cations and water mol­ecules into a three-dimensional network.

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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