Synthesis, crystal structure and Hirshfeld surface analysis of [bis­(di­phenyl­phosphan­yl)methane-κP]chloridobis­[2-(pyridin-2-yl)phenyl-κ²N,C¹]iridium(III)

The title Ir^III 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 Ir^III atom is coordinated by two C,N-bidentate ppy anions, a unidentate dppm ligand and a chloride anion in a distorted octa­hedral IrC₂N₂PCl arrangement.

Crystal structure of cis-(1,4,8,11-tetra­aza­cyclo­tetra­decane-κ⁴N)bis­(thio­cyanato-κN)chromium(III) bromide from synchrotron X-ray diffraction data

The Cr^III 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.

Synthesis, crystal structure, Hirshfeld surface analysis and energy framework calculations of trans-3,7,9,9-tetra­methyl-10-(prop-2-yn-1-yl)-1,2,3,4,4a,9,9a,10-octa­hydro­acridine

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.

Crystal structure of a methanol solvate of a macrocycle bearing two flexible side-arms

In the crystal structure of di-tert-butyl N,N′-{[13,15,28,30,31,33-hexa­ethyl-3,10,18,25,32,34-hexa­aza­penta­cyclo­[25.3.1.1^5,8.1^12,16.1^20,23]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.

Crystal structure and Hirshfeld surface analysis of 4,5-di­bromo-6-methyl-2-phenyl-2,3,3a,4,5,6,7,7a-octa­hydro-3a,6-ep­oxy-1H-isoindol-1-one

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

Crystal structures of two hydrazide derivatives of mefenamic acid, 3-(2,3-di­methyl­anilino)-N′-[(E)-(furan-2-yl)methyl­idene]benzohydrazide and N′-[(E)-benzyl­idene]-2-(2,3-di­methyl­anilino)benzo­hydrazide

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).

Crystal structure and Hirshfeld surface analysis of ethyl 2-[9-(2-hy­droxy­phen­yl)-3,3,6,6-tetra­methyl-1,8-dioxo-2,3,4,4a,5,6,7,8a,9,9a,10,10a-dodeca­hydro­acridin-10-yl]acetate

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.

Tribarium dicitrate penta­hydrate, [Ba₃(C₆H₅O₇)₂(H₂O)₄]·H₂O

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.

Crystal structure and Hirshfeld surface analysis of 2-benzyl-4,5-di­bromo-2,3,3a,4,5,6,7,7a-octa­hydro-3a,6-ep­oxy-1H-isoindol-1-one

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.

Crystal structure and Hirshfeld surface analysis of (RS)-3-hy­droxy-2-{[(3aRS,6RS,7aRS)-2-(4-methyl­phenyl­sulfon­yl)-2,3,3a,6,7,7a-hexa­hydro-3a,6-ep­oxy-1H-isoindol-6-yl]meth­yl}isoindolin-1-one

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.

Crystal structure and Hirshfeld surface analysis of 3-[(1E)-(4-{4-[(E)-(3-hy­droxy­benzyl­idene)amino]­phen­oxy}phenyl­imino)­meth­yl]phenol

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.

Threefold helical assembly via hy­droxy hydrogen bonds: 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

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.

Structural investigation of N-[2-(4-fluoro-3-phen­oxy­benzo­yl)hydrazinecarbo­thio­yl]benzamide and N-[2-(4-fluoro-3-phen­oxy­benzo­yl)hydrazinecarbo­thio­yl]-4-meth­oxy­benzamide

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.

A copper complex of an unusual hy­droxy–carboxyl­ate ligand: [Cu(bpy)(C₄H₄O₆)]

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

Di-n-but­yl[N′-(3-meth­oxy-2-oxido­benzyl­idene)-N-phenyl­carbamohydrazono­thio­ato]tin(IV): crystal structure, Hirshfeld surface analysis and computational study

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.

2-Amino-4-(4-chloro-1-ethyl-2,2-dioxo-1H-benzo[c][1,2]thia­zin-3-yl)-7,7-di­methyl-5-oxo-5,6,7,8-tetra­hydro-4H-chromene-3-carbo­nitrile: single-crystal X-ray diffraction study and Hirshfeld surface analysis

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.

Crystal structure and Hirshfeld surface analysis of poly[[bis­[μ₄-N,N′-(1,3,5-oxadiazinane-3,5-di­yl)bis­(carbamoyl­methano­ato)]nickel(II)tetra­potassium] 4.8-hydrate]

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.

Crystal structure of 2-[(E)-2-(4-bromo­phen­yl)diazen-1-yl]-4,5-bis­(4-meth­oxy­phen­yl)-1H-imidazole: the first example of a structurally characterized tri­aryl­azo­imid­azole

The mol­ecule of the title compound adopts a trans configuration with respect to the azo double bond.

A redetermination of the structure and Hirshfeld surface analysis of poly[di­aquadi-μ-hydroxido-tetra­kis­(μ-nicotinato N-oxide)tricopper(II)]

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.

Syntheses and 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

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.

Synthesis and crystal structure of catena-poly[[tetra-μ-acetato-copper(II)]-μ-6-eth­oxy-N²,N⁴-bis­[2-(pyridin-2-yl)eth­yl]-1,3,5-triazine-2,4-di­amine]

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.