The crystal structure of the deca­aluminum alkoxide cluster Al₁₀O₄(OH)₈L₁₄ (L = 1,1,1,3,3,3-hexa­fluoro­propan-2-olate)

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

Crystal structure of 2,2′-{[(2-nitro­benz­yl)aza­nedi­yl]bis­(propane-3,1-di­yl)}bis­[1H-iso­indole-1,3(2H)-dione]

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.

Crystal structure and Hirshfeld surface analysis of ethyl (4R,4aS)-2-methyl-5,8-dioxo-6-phenyl-4a,5,6,7,7a,8-hexa­hydro-4H-furo[2,3-f]iso­indole-4-carboxyl­ate

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.

Two coordination compounds of SnCl₂ with 4-methyl­pyridine N-oxide

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.

Synthesis and comparative structural study of 2-(pyridin-2-yl)-1H-perimidine and its mono- and di-N-methyl­ated analogues

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

Psilacetin derivatives: fumarate salts of the meth­yl–ethyl, meth­yl–allyl and di­allyl variants of the psilocin prodrug

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.

Synthesis, crystal structure and photophysical properties of chlorido­[2-(2′,6′-di­fluoro-2,3′-bipyri­din-6-yl-κN¹)-6-(pyridin-2-yl­oxy-κN)phenyl-κC¹]platinum(II)

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.

Structure and NMR properties of the dinuclear complex di-μ-azido-κ⁴N¹:N¹-bis­[(azido-κN)(pyridine-2-carboxamide-κ²N¹,O)zinc(II)]

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

N,N′-Bis[2,6-bis­(1-methyl­eth­yl)phen­yl]pyridine-4-carboximidamide toluene hemisolvate

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.

Crystallographic and spectroscopic characterization of 2-[(7-acetyl-4-cyano-6-hy­droxy-1,6-di­methyl-8-phenyl-5,6,7,8-tetra­hydro­isoquinolin-3-yl)sulfan­yl]-N-phenyl­acetamide

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).

Crystal structure and fluorescence study of (μ-N-[(3,5-di­methyl-1H-pyrrol-2-yl)methyl­idene]-N-{4-[(3,5-di­methyl-1H-pyrrol-2-yl)methyl­idene­aza­nium­yl]phen­yl}aza­nium)bis­[di­fluorido­boron(IV)]

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.

Crystal structure and spectroscopic properties of (E)-1,3-di­methyl-2-[3-(4-nitro­phen­yl)triaz-2-enyl­idene]-2,3-di­hydro-1H-imidazole

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.

Crystal structure of the non-steroidal anti-inflammatory drug (NSAID) tolmetin sodium

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.

Crystal structure and Hirshfeld surface analysis of 2-methyl-3-nitro-N-[(E)-(5-nitro­thio­phen-2-yl)methyl­idene]aniline

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.

2-Chloro-3-nitro-5-(tri­fluoro­meth­yl)benzoic acid and -benzamide: structural characterization of two precursors for anti­tubercular benzo­thia­zinones

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.

Crystal structure of [3,10-bis­(4-fluoro­pheneth­yl)-1,3,5,8,10,12-hexa­aza­cyclo­tetra­deca­ne]nickel(II) diperchlorate

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.

Crystal structure of bis­{2-hy­droxy-N′-[1-(pyrazin-2-yl)ethyl­idene]benzohydrazidato}cadmium(II)

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

Crystal structures of three copper(II)–2,2′-bi­pyridine (bpy) compounds, [Cu(bpy)₂(H₂O)][SiF₆]·4H₂O, [Cu(bpy)₂(TaF₆)₂] and [Cu(bpy)₃][TaF₆]₂ and a related coordination polymer, [Cu(bpy)(H₂O)₂SnF₆]_n

The crystal structures of three copper(II)-bi­pyridine–MF₆ (M = Si, Ta, Sn) compounds and a related coordination polymer are reported.

Crystal structures of [Cu(phen)(H₂O)₃(MF₆)]·H₂O (M = Ti, Zr, Hf) and [Cu(phen)(H₂O)₂F]₂[HfF₆]·H₂O

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.

Crystal structure of the RuPhos ligand

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.

Crystal structure of 1,2-bis­(4-fluoro­phen­yl)-1-hy­droxy-2,3,8-tri­meth­oxy­acenaphthene: formation of a five-membered intra­molecular O—H⋯O hydrogen-bonded ring

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.

Crystal structure of a 1,1-di­butyl-1H,3H-naphtho[1,8-cd][1,2,6]oxastannaborinin-3-ol

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.

Synthesis and structure of (E)-N-(4-meth­oxy­phen­yl)-2-[4-(3-oxo-3-phenyl­prop-1-en-1-yl)phen­oxy]acetamide

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.

2,5-Di­methyl­bufo­tenine and 2,5-di­methyl­bufo­teni­dine: novel derivatives of natural tryptamines found in Bufo alvarius toads

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.

Crystal structure and Hirshfeld surface analysis of 3-amino-1-oxo-2,6,8-tri­phenyl-1,2,7,8-tetra­hydro­iso­quinoline-4-carbo­nitrile

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.

Synthesis and structure of 4-{[(E)-(7-meth­oxy-1,3-benzodioxol-5-yl)methyl­idene]amino}-1,5-di­methyl-2-phenyl-2,3-di­hydro-1H-pyrazol-3-one

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 ų, were found to be evident in the crystal structure.

C—H⋯O contacts in the crystal structure of 1,3-di­thiane 1,1,3,3-tetra­oxide

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.

Crystal structure and Hirshfeld surface analysis of the hydro­chloride salt of 8-{4-[(6-phenyl­pyridin-3-yl)meth­yl]piperazin-1-yl}-3,4-di­hydro­quinolin-2(1H)-one

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.

Crystal structure of 3,14-di­ethyl-2,6,13,17-tetra­azoniatri­cyclo­[16.4.0.0^7,12]do­cosane tetra­chloride tetra­hydrate from synchrotron X-ray data

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.