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Preview: Forthcoming article in Acta Crystallographica Section E: Structure Reports

Forthcoming article in Acta Crystallographica Section E Crystallographic Communications

Acta Crystallographica Section E: Crystallographic Communications is the IUCr's popular open-access structural journal. It provides a simple and easily accessible publication mechanism for inorganic, metal-organic and organic crystal structure determinati


Crystal structures of two bi­cyclo­[5.1.0]octa­nes: potassium trans-bi­cyclo­[5.1.0]octane-4-carboxyl­ate monohydrate and 4-[(4-bromo­benzene­sulfon­yl)meth­yl]-cis-bi­cyclo­[5.1.0]octa­ne
The geometry of potassium trans-bi­cyclo­[5.1.0]octane-4-carboxyl­ate monohydrate, a highly strained trans-fused bicyclic ring system, is compared with that of a less-strained cis-bi­cyclo­[5.1.0]octane derivative.

Crystal structures of pure 3-(4-bromo-2-chloro­phen­yl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-d][1,2,4]triazin-4(3H)-one and contaminated with 3-(4-bromo­phen­yl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-d][1,2,4]triazin-4(3H)-one
The side product of the cyclo­condensation reaction between ethyl benzimidazole-2-carboxyl­ate and the nitrile imine of the corresponding hydrazonyl chloride, C20H11BrClN5O, crystallized in two crystal forms. Form (1) is a co-crystal of the target compound (without any chlorine substituent) and a side product containing a Cl atom in position 2 of the bromo­phenyl group, C20H12BrN5O·0.143C20H11BrClN5O. (2) contains the pure side product. The slightly different conformation of the ring systems leads to a different packing of (1) and (2), but both crystal structures are dominated by π–π inter­actions.

Crystal structure and Hirshfeld surface analysis of aqua­bis­(nicotinamide-κN)bis­(2,4,6-tri­methyl­benzoato-κO1)zinc(II)
In the title Zn complex, the ZnII cation is five-coordinated in a distorted trigonal–bipyramidal geometry. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (58.4%), H⋯C/C⋯H (20.3%) and H⋯O/O⋯H (18.3%) inter­actions.

Crystal structure and DFT study of (E)-2,6-di-tert-butyl-4-{[2-(pyridin-2-yl)hydrazin-1-yl­idene)meth­yl}phenol
The title Schiff base was synthesized via the condensation reaction of 3,5-di-tert-butyl-4-hy­droxy­benzaldehyde and 2-hydrazinyl­pyridine and crystallized with a single mol­ecule in the asymmetric unit. The conformation about the C=N bond is E. In the crystal, N—H⋯N hydrogen bonds connect pairs of mol­ecules into dimers. In addition, weak C—H⋯O hydrogen bonds and C—H⋯π inter­actions are observed.

Ethyl 2-amino-1-(4-fluoro­phen­yl)-5-oxo-4,5-di­hydro-1H-pyrrole-3-carboxyl­ate: crystal structure and Hirshfeld surface analysis
In the title mol­ecule, the central pyrrole ring makes dihedral angles of 9.2 (3) and 67.6 (2)°, respectively, with the eth­oxy carbonyl moiety and the fluoro­phenyl ring. Supra­molecular aggregation is due to off-centric π–π stacking inter­actions involving screw-related pairs of mol­ecules, which are further connected by N—H⋯O and C—H⋯O inter­actions, forming a sinusoidal pattern

(μ2-Adipato-O,O′,O′′,O′′′)bis­[aqua­(benzene-1,2-di­amine)­chlorido­cadmium(II)]: crystal structure and Hirshfeld surface analysis
In the centrosymmetric binuclear title compound, the CdII atoms are linked by a μ2-adipate dianion; the distorted octa­hedral geometry of the metal ion is defined by a ClN2O3 donor set.

The characteristic feature of this cadmium(II) complex is the formation of a dimeric bridged structure where the two CdII cations are bridged by S atoms from the N,N-di­allyl­ldi­thio­carbamate ligands.

Crystal structure of rac-4-[2-(tert-butyl­aza­nium­yl)-1-hy­droxy­eth­yl]-2-(hy­droxy­meth­yl)phenol benzoate
The title salt forms a racemate due to disorder of the hy­droxy group [occupancy ratio 0.738 (3):0.262 (3)] at the stereogenic C atom.

Crystal structure of (E)-furan-2-carbaldehyde O-benzoyloxime
In the title oxime ester, the benzoate and furan rings are almost coplanar, making a dihedral angle of 11.68 (9)°. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, forming chains along the a-axis direction.

A long symmetric N⋯H⋯N hydrogen bond in bis­(4-amino­pyridinium)(1+) azide(1−): redetermination from the original data
The redetermined structure of the title mol­ecular salt possesses one of the longest symmetric N⋯H⋯N hydrogen bonds known [N⋯N = 2.678 (3) Å].

Crystal structure and DFT study of (E)-N-[2-(1H-indol-3-yl)eth­yl]-1-(anthracen-9-yl)methanimine
In the title compound, the indole ring system makes a dihedral angle of 63.56 (8)° with the plane of the anthracene ring. The conformation about the C=N bond of the –CH2–CH2–N=CH– bridge linking the two units is E. In the crystal, the indole H atom is involved in an inter­molecular N—H⋯π inter­action with the benzene ring of the indole group, leading to the formation of chains along [010].

Crystal structures of 2-amino-4,4,7,7-tetra­methyl-4,5,6,7-tetra­hydro-1,3-benzo­thia­zol-3-ium benzoate and 2-amino-4,4,7,7-tetra­methyl-4,5,6,7-tetra­hydro-1,3-benzo­thia­zol-3-ium picrate
In each of the title compounds, the cation is conformationally chiral, exhibiting conformational disorder, while two of the nitro groups in the picrate anion also exhibit disorder. In the benzoate salt, the ions are linked into a chain of rings by N—H⋯O hydrogen bonds, whole in the picrate salt, the hydrogen-bonded four-ion aggregate contains four different types of ring.

Crystal structure of penoxsulam
The herbicide penoxsulam crystallizes with two independent mol­ecules in the asymmetric unit. The crystal structure is stabilized by C—F⋯π and π–π inter­actions that combine with C—H⋯F and C—H O hydrogen bonds and weak inter­molecular F⋯F short contacts to form a three-dimensional network.

Crystal structure of tetra­aqua­bis­(1,3-dimethyl-2,6-dioxo-7H-purin-7-ido-κN7)cobalt(II)
The complex title mol­ecule lies across an inversion centre and exhibits a slightly distorted octa­hedral coordination environment for the CoII atom.

KInAs2O7, a new diarsenate with the TlInAs2O7 structure type
The structure of potassium indium diarsenate(V) is isotypic to TlInAs2O7 structure type (P\overline{1}, Z = 4) and closely related to the KAlP2O7 (P21/c) and RbAlAs2O7 (P\overline{1}) structure types. The framework topology of KInAs2O7 is built of two symmetrically non-equivalent As2O7 groups which share corners with InO6 octa­hedra. The K atoms are located in channels extending along [010].

Crystal structure and Hirshfeld surface analysis of 2-amino-4-meth­oxy-6-methyl­pyrimidinium 2-hy­droxy­benzoate
Tetra­meric associations of two cations and two anions occur, being linked by N—H⋯O hydrogen bonds.

Crystal structure determination as part of an ongoing undergraduate organic laboratory project: 5-[(E)-styr­yl]-1,3,4-oxa­thia­zol-2-one
The title compound provides the first crystal structure of an α-alkenyl oxa­thia­zolone ring.

Crystal structure of the tetra­hydro­furan disolvate of a 94:6 solid solution of [N2,N6-bis­(di-tert-butyl­phosphan­yl)pyridine-2,6-di­amine]­dibromido­manganese(II) and its monophosphine oxide analogue
The MnBr2 complex of N2,N6-bis­(di-tert-butyl­phosphan­yl)pyridine-2,6-di­amine (1·MnBr2) co-crystallizes with 5.69% of the monophosphine oxide analogue (1O·MnBr2) and two tetra­hydro­furan (THF) mol­ecules, namely {N2,N6-bis­(di-tert-butyl­phosphan­yl)pyridine-2,6-di­amine}­dibromido­manganese(II)–[bis­(di-tert-butyl­phosphan­yl)({6-[(di-tert-butyl­phosphan­yl)amino]­pyridin-2-yl}amino)­phosphine oxide]di­bromido­manganese(II)–tetra­hydro­furan (0.94/0.06/2), [MnBr2(C21H41N3P2)]0.94[MnBr2(C21H41N3OP2)]0.06·2C4H8O. The 1·MnBr2 and 1O·MnBr2 complexes are connected by weak N—H⋯Br hydrogen bonding into chains extending along [001] with the THF mol­ecules located between the layers formed by these chains.

Crystal structure and Hirshfeld surface analysis of pulcherrin J
The natural diterpene known as pulcherrin J was isolated from stem barks of medicinally important Caesalpinia pulcherrima (L.). The mol­ecule is composed of a central core of three trans-fused cyclo­hexane rings and a near planar five-membered furan ring, along with an axially oriented cinnamate moiety and a­hydroxyl substituent attached to the C-8 and C-9 positions of the steroid ring system, respectively. Hirshfeld surface analysis indicates that the most significant contacts in packing are H⋯H (67.5%), followed by C⋯H (19.6%) and H⋯O (12.9%).

Crystal structure of ethyl­ene­dioxy­tetra­thia­fulvalene-4,5-bis­(thiol­benzoic acid) 0.25-hydrate
In the crystal of the title compound, the benzoic acid mol­ecules are linked by O—H⋯O hydrogen bonds, forming inversion dimers with R_{2}^{2}(8) motifs. The dimers are linked further via weak C—H⋯O hydrogen bonds, and S⋯S and S⋯C contact inter­actions into a layer structure.

Synthesis and crystal structure of cerium(IV) bis­(phosphite)
The title substance of cerium(IV) bis­(phosphite), Ce(HPO3)2, crystallizes in a trigonal cell and is composed of CeO6 octa­hedra and phosphite tetra­hedra.

Crystal structure of 1-[2-(4-nitro­phen­yl)-4,5-diphenyl-1H-imidazol-1-yl]propan-2-ol
The mol­ecular and crystal structure of the title imidazole derivative is reported. The structure features an extensive O—H⋯N, C—H⋯O/N and C—H⋯π(ring) hydrogen-bonding network.

Crystal structure of chlorido­(dimethyl sulfoxide-κS)bis­[4-(pyridin-2-yl)benzaldehyde-κ3C2,N]iridium(III) aceto­nitrile monosolvate
The title iridium(III) complex crystallizes as a aceto­nitrile monosolvate and has the IrIII atom in a distorted octa­hedral coordination within a C2N2ClS coordination set.

Crystal structure of a 1,1,2,2-tetra­chloro­ethane-solvated hydrazinecarbo­thio­amide compound
The crystal structure of the title compound, which contains azomethine groups, is reported; its keto and enol tautomeric forms are investigated.

Crystal structure of ethyl (E)-2-cyano-3-(thio­phen-2-yl)acrylate: two conformers forming a discrete disorder
The mol­ecular structure of the title compound is characterized by a planarity that allows the formation of (010) sheets. However, the existence of two different conformations of the ethyl fragment introduces the occurrence of discrete disorder due to a mol­ecular overlay.

Crystal structures of the 2:2 complex of 1,1′-(1,2-phenyl­ene)bis­(3-m-tolyl­urea) and tetra­butyl­ammonium chloride or bromide
The title compounds both comprise a tetra­butyl­ammonium cation, a halide anion and an ortho-phenyl­ene bis-urea mol­ecule. Each halide ion shows four N—H⋯X (X = Cl or Br) inter­actions with two urea receptor sites of different bis-urea moieties. A crystallographic inversion centre leads to the formation of a 2:2 arrangement of two halide anions and two bis-urea mol­ecules.