Crystal structures of [μ₂-(R_a,S_a,3aR,7aR)-1,3-bis­(2,7-di­cyclo­hexyl­naphthalen-1-yl)octa­hydro-1H-benzo[d]imidazolidin-2-yl­idene]chlorido­(η⁴-1,5-cyclo­octa­diene)iridium di­chloro­methane monosolvate and [μ₂-(S_a,S_a,3aR,7aR)-1,3-bis­(2,7-di­cyclo­hexyl­naphthalen-1-yl)octa­hydro-1H-benzo[d]imidazolidin-2-yl­idene]chlorido­(η⁴-1,5-cyclo­octa­diene)iridium

The title compounds, [Ir(C₅₁H₆₄N₂)(C₈H₁₂)Cl]·CH₂Cl₂ and [Ir(C₅₁H₆₄N₂)(C₈H₁₂)Cl], represent the first two examples of hexa­hydro­benzo­imidazole-based N-heterocyclic carbene (NHC) iridium complexes. The diastereomeric complexes differing only in their axial chirality, which could be separated via column chromatography, show noticeable differences in their ¹H NMR spectra.

Crystal structure of (1′S,2′S,3S)-1′-benzoyl-2′-(4-meth­oxy­phen­yl)-1-methyl-2′,5′,6′,10b′-tetra­hydro-1′H-spiro­[indoline-3,3′-pyrrolo­[2,1-a]isoquinolin]-2-one

The synthesis and crystal structure of the spiro title compound is presented.

Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-4-methyl-2-{[(2-methyl-3-nitro­phen­yl)imino]­meth­yl}phenol

The title compound crystallizes with a single mol­ecule in the asymmetric unit. The phenol ring makes a dihedral angle of 36.56 (3)° with the nitro­benzene ring. In the crystal, mol­ecules are linked by C—H⋯O inter­actions, forming chains along the b-axis direction.

5,5-Di­chloro-6-hy­droxy­dihydro­pyrimidine-2,4(1H,3H)-dione: mol­ecular and crystal structure, Hirshfeld surface analysis and the new route for synthesis with Mg(ReO₄)₂ as a new catalyst

The title compound was synthesized by a new type of reaction using Mg(ReO₄)₂ as a new catalyst and a possible mechanism for this reaction is proposed. In the crystal, hydrogen bonds connect the mol­ecules into double layers, which are connected to each other by halogen bonds.

Synthesis and characterization of a tert-butyl ester-substituted titanocene dichloride: ^t-BuOOCCp₂TiCl₂

The synthesis and characterization of a new titanocene dichloride complex with tert-butyl esters appended to the cyclo­penta­diene rings is reported.

Structures of dipotassium rubidium citrate monohydrate, K₂RbC₆H₅O₇(H₂O), and potassium dirubidium citrate monohydrate, KRb₂C₆H₅O₇(H₂O), from laboratory X-ray powder diffraction data and DFT calculations

The crystal structures of the isostructural mixed-cation compounds dipotassium rubidium citrate monohydrate and potassium dirubidium citrate monohydrate have been solved and refined using laboratory X-ray powder diffraction data and optimized using density functional techniques.

Structures of disodium hydrogen citrate mono­hydrate, Na₂HC₆H₅O₇(H₂O), and di­ammonium sodium citrate, (NH₄)₂NaC₆H₅O₇, from powder diffraction data

The crystal structures of disodium hydrogen citrate monohydrate and di­ammonium sodium citrate have been solved and refined using laboratory X-ray powder diffraction data and optimized using density functional techniques.

Crystal structure of 1,1′-{(1E,1′E)-[4,4′-(9H-fluorene-9,9-di­yl)bis­(4,1-phenyl­ene)]bis­(aza­nylyl­idene)bis­(methanylyl­idene)}bis­(naphthalen-2-ol) di­chloro­benzene monosolvate

A novel bis­(anil) compound was synthesized and structurally characterized. Theoretical calculations suggested that the new bis­(hy­droxy­imine) will exhibit histone de­acetyl­ase SIRT2, histone de­acetyl­ase class III and histone de­acetyl­ase SIRT1 activities, and will act as inhibitor to aspulvinone di­methyl­allyl­transferase, de­hydro-L-gulonate deca­rboxylase and gluta­thione thiol­esterase.

Synthesis and crystal structure of 1,1′-bis­{[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]meth­yl}ferrocene, and its complexation with Cu^I

The ferrocene-bridged compound 1,1′-bis­(pyridyl­triazoylmeth­yl)ferrocene acquires an anti conformation in its solid state but forms a discrete tetra­nuclear [2 + 2] complex with [Cu(CH₃CN)₄](PF₆) in solution.

Synthesis and crystal structure of tri­ethyl­ammonium hexa­bromido­uranate(IV) di­chloro­methane monosolvate

The synthesis and crystal structure determination of (Et₃NH)₂[UBr₆]·CH₂Cl₂ is reported.

Crystal structure and Hirshfeld surface analysis of (E)-N-(4-propyl­oxybenzyl­idene)benzo[d]thia­zol-2-amine

In the crystal, the mol­ecules are linked by C—H⋯N and weak C—H⋯π hydrogen bonds and very weak π–π stacking inter­actions. Two-dimensional fingerprint plots show that the largest contributions to the crystal stability come from H⋯H and C⋯H/H⋯C inter­actions.

Crystal structure and Hirshfeld surface analysis of (E)-2-{[(2-iodo­phen­yl)imino]­meth­yl}-6-methyl­phenol

In the crystal, mol­ecules are linked by C—H⋯π inter­actions, resulting in the formation of sheets along the a-axis direction. Within the sheets, very weak π–π stacking inter­actions occur. The Hirshfeld surface analysis and fingerprint plots reveal that the crystal structure is dominated by H⋯H (37.1%) and C⋯H (30.1%) contacts.

Crystal structures of three functionalized chalcones: 4′-di­methyl­amino-3-nitro­chalcone, 3-di­methyl­amino-3′-nitrochalcone and 3′-nitro­chalcone

The structure of three functionalized chalcones (1,3-di­aryl­prop-2-en-1-ones), containing combinations of nitro and di­methyl­amino functional groups, are presented.

Order versus disorder in two isomorphous pyrazolone-substituted di­ethyl propane­dioates prepared using a three-component one-pot reaction under solvent-free conditions

Two new substituted propane­dioate esters have been synthesized using a three-component solvent-free thermal reaction. The products, which are isomorphous, differ only in the presence of a bromo­phenyl group in one, where the mol­ecules are fully ordered, as compared with a chloro­phenyl group in the other, where the mol­ecules exhibit two types of disorder.

Crystal structures of two magnesium citrates from powder diffraction data

The crystal structures of magnesium hydrogen citrate dihydrate and bis­(di­hydrogencitrato)magnesium have been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques.

Structures of three disubstituted [13]-macro­dilac­tones reveal effects of substitution on macrocycle conformation

The synthesis and crystal structures of three new disubstituted [13]-macrodilactones, trans-4,8-dimethyl-1,10-dioxa­cyclo­tridec-5-ene-2,9-dione, cis-4-(4-bromo­phen­yl)-13-methyl-1,10-dioxa­cyclo­tridec-5-ene-2,9-dione, and trans-11-methyl-4-phenyl-1,10-dioxa­cyclo­tridec-5-ene-2,9-dione are reported and their conformations are put in the context of other [13]-macrodilactone structures reported previously, showing that the number, location, and relative disposition of groups attached at the termini of planar units of the [13]-macrodilactones subtly influence their aspect ratios.

Crystal structure, optical property and Hirshfeld surface analysis of bis­[1-(prop-2-en-1-yl)-1H-imidazol-3-ium] hexa­chlorido­stannate(IV)

The title structure consists of isolated [SnCl₆]²⁻ octa­hedral anions separated by layers of organic 1-(prop-2-en-1-yl)-1H-imidazol-3-ium (C₆H₉N₂)⁺ cations. The crystal packing features inter­molecular N—H⋯Cl and C—H⋯Cl hydrogen bonds and π–π stacking inter­actions.

A very short O—H⋯O hydrogen bond in the structure of clozapinium hydrogen bis­(3,5-di­nitro­benzoate)

The title compound features a very short, but asymmetric, O—H⋯O hydrogen bond having an O⋯O distance of 2.452 (3) Å within the anion.

Rietveld refinement of the langbeinite-type phosphate K₂Ni_0.5Hf_1.5(PO₄)₃

Cubic K₂Ni_0.5Hf_1.5(PO₄)₃ crystallizes in the langbeinite structure type. The principal building units are two independent [(Ni,Hf)O₆] octa­hedra, [PO₄] tetra­hedra and [KO₉] and [KO₁₂] polyhedra.

Hydro­flux synthesis and crystal structure of Tl₃IO

Single-crystals of thallium(I) iodide oxide Tl₃IO were obtained as by-product in a hydro­flux synthesis at 473 K for 10 h. The oxygen atoms center thallium octa­hedra. The [OTl₆] octa­hedra share trans faces, forming a linear chain along [001]. Twelve thallium atoms surround each iodine atom in an [ITl₁₂] anti-cubocta­hedron. Thallium and iodine atoms together form a hexa­gonal close-sphere packing, in which every fourth octa­hedral void is occupied by oxygen.

Crystal structure of bis­{μ-2-[bis­(2-hy­droxy­eth­yl)amino]­ethano­lato}bis­(μ-3,5-di­methyl­pyrazolato)tricopper(II) dibromide sesquihydrate

In the title bicyclic trinuclear pyrazolate amino­alcohol complex, the central Cu atom lies on a center of symmetry and has a distorted tetra­hedral coordination geometry while the peripheral Cu atom is in a trigonal–bipyramidal coordination environment.

Crystal structure of melaminium cyano­acetate monohydrate

The crystal of the melaminium salt C₃H₇N₆⁺·NCCH₂COO⁻·H₂O was produced by mixing melamine with cyano­acetic acid in aqueous solution. The melaminium cations are inter­connected by N—H⋯N hydrogen bonds, forming tapes. These tapes of melaminium cations develop a three-dimensional network through multiple donor–acceptor hydrogen-bonding inter­actions between the cyano­acetate anions and water mol­ecules.

Crystal structure of tris­[4-(naphthalen-1-yl)phen­yl]amine

In the crystal, two mol­ecules of the title compound form an inversion dimer, through C—H⋯π inter­actions, which further inter­acts with adjacent dimers to form a one-dimensional column structure.

Crystal structure of 6-azido-6-de­oxy-1,2-O-iso­propyl­idene-α-D-gluco­furan­ose

Short syntheses to high Fsp³ index natural-product analogues such as imino­sugars are of paramount importance in the investigation of their biological activities and reducing the use of protecting groups is an advantageous synthetic strategy. In this case only an iso­propyl­idene group was employed towards the synthesis of seven-membered ring imino­sugars.

Methyl 5-chloro-4-hy­droxy-2,2-dioxo-1H-2λ⁶,1-benzo­thia­zine-3-carboxyl­ate: structure and Hirshfeld surface analysis

The mol­ecular and crystal structure as well as the Hirshfeld surface were analysed for this benzo­thia­zine derivative with potential analgesic activity.

Crystal structure of {N¹,N³-bis­[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl­idene]-2,2-di­methyl­propane-1,3-di­amine}bis­(thio­cyanato-κN)iron(II)

The title compound shows a cis-arrangement of the thio­cyanate anions, while the coordination polyhedron around the iron(II) atom is close to a trigonal prism.

The novel high-pressure/high-temperature compound Co₁₂P₇ determined from synchrotron data

Co₁₂P₇, synthesized at high pressure/temperature conditions, crystallizes isotypically with ordered Cr₁₂P₇ in space-group type P.

Crystal structure of poly[μ-aqua-bis­(μ₃-2-methylpropanoato-κ⁴O:O,O′:O′)dipotassium]

The structure of poly[bis­(μ₄-2-methyl­propano­ato-η²-O-η³-O′)-μ₂-aqua­dipotassium] (potassium isobutyrate hemihydrate) is reported. The structure is composed of cation–oxygen bilayers, which are surrounded by hydro­phobic methyl­ethyl chains on both sides. Stacking of these sandwiches forms the structure. The potassium cations are situated in an irregular coordination polyhedron composed of seven O atoms.

Synthesis and crystal structure of peptide di­methyl bi­phenyl hybrid C₅₂H₆₀N₆O₁₀·0.25H₂O

The crystal structure of the title compound shows a disorder of the methyl and meth­oxy­carbonyl groups of one alanine residue. Compared to previously reported peptide biphenyl hybrids, the backbone torsion angles are different.

Crystal structures of monohydrate and methanol solvate compounds of {1-[(3,5-bis­{[(4,6-di­methylpyridin-2-yl)amino]methyl}-2,4,6-tri­ethylbenzyl)amino]cyclo­pentyl}methanol

In the crystal structures of the monohydrate and methanol solvate title compounds, the host mol­ecule adopts similar geometries with an alternating orientation of the substituents above and below the plane of the central arene ring.

Crystal structures of catena-poly[[μ-aqua-di­aqua(μ₃-2-methyl­propano­ato-κ⁴O:O,O′:O′)calcium] 2-methyl­propano­ate dihydrate], catena-poly[[μ-aqua-di­aqua­(μ₃-2-methyl­propano­ato-κ⁴O:O,O′:O′)strontium] 2-methyl­propano­ate dihydrate] and catena-poly[[μ-aqua-di­aqua­(μ₃-2-methyl­propano­ato-κ⁴O:O,O′:O′)(calcium/strontium)] 2-methyl­propano­ate dihydrate]

The crystal structures of [Ca(C₄H₇O₂)(H₂O)₃](C₄H₇O₂)·2H₂O, space group Pbca, (I), and [Sr(C₄H₇O₂)(H₂O)₃](C₄H₇O₂)·2H₂O space group Cmce (II) are homeotypic; [(Ca,Sr)(C₄H₇O₂)(H₂O)₃](C₄H₇O₂)·2H₂O, space group Pbca, (III), is an Sr-containing solid solution of (I) with Ca²⁺ and Sr²⁺ occupationally disordered in the ratio 0.794 (2):0.206 (2).

Crystal structure of aqua­(citric acid)(hydrogen citrato)calcium monohydrate, [Ca(HC₆H₅O₇)(H₃C₆H₅O₇)(H₂O)]·H₂O, from synchrotron X-ray powder data, and DFT-optimized crystal structure of existing calcium hydrogen citrate trihydrate, [Ca(HC₆H₅O₇)(H₂O)₃]

The crystal structure of aqua­(citric acid)(hydrogen citrato)calcium monohydrate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. A DFT-optimized structure is also reported for calcium hydrogen citrate trihydrate.

Crystal structure and Hirshfeld surface analysis of (E)-3-[(4-methyl­benzyl­idene)amino]-5-phenylthiazolidin-2-iminium bromide N,N-di­methyl­formamide monosolvate

In the crystal, each cation is connected to two anions by N—H⋯ Br hydrogen bonds, forming an (8) motif parallel to the (10) plane, while the N,N-di­methyl­formamide mol­ecules are linked to the cations by C—H⋯O contacts.

rac-{[2-(Di­phenyl­thio­phosphor­yl)ferrocen­yl]meth­yl}di­methyl­ammonium di­phenyl­dithio­phosphinate. Corrigendum

Corrigendum to Acta Cryst. (2012), E68, m381–m382.

Crystal structure and Hirshfeld surface analysis of 2-(1H-indol-3-yl)ethanaminium acetate hemihydrate. Corrigendum

Corrigendum to Acta Cryst. (2019), E75, 451–455.