Crystal structure and Hirshfeld surface analysis of di­butyl 5,5′-(pentane-3,3-diyl)bis­(1H-pyrrole-5-carboxylate)

The mol­ecular structure of the title compound, C₂₃H₃₄N₂O₄, has C2 symmetry. In the crystal, inter­locked dimers are formed through quadruple N—H⋯O hydrogen bonds between pyrrole N—H groups and carbonyl O atoms.

Potassium chlorido­tris­(hypersil­oxy)aluminate dimer

The tris­(tri­methyl­silylsiloxide) ligand, also known as hypersiloxide, is an extremely bulky group. In an attempt to make the monomeric Al(OSi(SiMe₃)₃)₃, AlCl₃ was combined with 3 equiv. of potassium hypersiloxide. The title compound, a KCl adduct of aluminium tris­(hypersilyloxide) that is dimerized through a planar K₂Cl₂ ring, was isolated.

Crystal structure and Hirshfeld surface analysis of N-(5-iodo-4-phenyl­thia­zol-2-yl)acetamide

The title compound crystallizes with two independent mol­ecules in the asymmetric unit. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds, C—H⋯π, I⋯S and I⋯I inter­actions into a three-dimensional network.

Crystal structure, Hirshfeld surface analysis and inter­action energy and DFT studies of 3-{(2Z)-2-[(2,4-di­chloro­phen­yl)methyl­idene]-3-oxo-3,4-di­hydro-2H-1,4-benzo­thia­zin-4-yl}propane­nitrile

In the title compound, the di­hydro­benzo­thia­zine moiety is folded about the S1⋯N1 axis. In the crystal, inversion dimers, generated by C—H_Bnz⋯N_Prpnit (Bnz = benzene, Prpnit = propane­nitrile) hydrogen bonds, are linked into stepped ribbons extending parallel to [110] by C—H_Prpnit⋯O_Thz (Thz = thia­zine) hydrogen bonds. The ribbons are joined into pairs by inversion-related C=O⋯Cl inter­actions.

Partial charge transfer in the salt co-crystal of L-ascorbic acid and 4,4′-bi­pyridine

In the title 1:2 co-crystal, L-ascorbic acid (LAA) and 4,4′-bi­pyridine (bpy) co-crystallize with two mol­ecules of LAA, and one mol­ecule of bpy in the asymmetric unit. The structure was modeled in two parts due to possible proton transfer from LAA to the corresponding side of the bpy mol­ecule having an occupancy of approximately 0.25 and part 2 with an occupancy of approximately 0.75.

Crystal structures of the synthetic inter­mediate 3-[(6-chloro-7H-purin-7-yl)meth­yl]cyclo­butan-1-one, and of two oxetanocin derivatives: 3-[(6-chloro-8,9-di­hydro-7H-purin-7-yl)meth­yl]cyclo­butan-1-ol and 3-[(6-chloro-9H-purin-9-yl)meth­yl]cyclo­butan-1-ol

Two oxetanocin A derivatives have been synthesized stereospecifically. The crystal structures of both derivatives and a synthetic inter­mediate are reported on herein.

Crystal structure of 1-anilino-5-methyl-1H-1,2,3-triazole-4-carb­oxy­lic acid monohydrate

The water mol­ecule connects the mol­ecules in the crystal packing. The crystal structure exhibits N—H⋯O, O—H⋯O and O—H⋯N inter­actions, resulting in the formation of a three-dimensional framework.

Synthesis, structure determination and characterization by UV–Vis and IR spectroscopy of bis­(diiso­propyl­ammonium) cis-di­chlorido­bis­(oxalato-κ²O¹,O²)stannate(IV)

In the crystal structure of the title compound, (C₆H₁₆N)₂[Sn(C₂O₄)₂Cl₂], the cations are linked to the anions by N—H⋯O hydrogen bonds to generate chains along the c-axis direction. Only van der Waals inter­actions are observed between the chains.

Crystal structure and Hirshfeld surface analysis of (E)-2-(2,4,6-tri­methyl­benzyl­idene)-3,4-di­hydro­naphthalen-1(2H)-one

In the title compound, C—H⋯O hydrogen bonds and weak C—H⋯π inter­actions link adjacent mol­ecules into a three-dimensional supra­molecular network.

Crystal structure of di­methyl N,N′-[(ethyne-1,2-di­yl)bis­(1,4-phenyl­enecarbon­yl)]bis­(L-alaninate)

The title compound shows a mol­ecular framework with the di­phenyl­ethyne unit slightly deviating from planarity and the L-alanine moieties adopting a distorted helical conformation. The crystal structure features a two-dimensional network supported by N—H⋯O and C—H⋯O hydrogen bonding.

The crystal structures of the ligand N-(quinolin-8-yl)pyrazine-2-carboxamide and of a tetra­nuclear copper(II) complex

The title tridentate ligand (HL1), crystallizes with three independent mol­ecules in the asymmetric unit. Its reaction with Cu(Ac)₂ produced a tetra­nuclear complex with a central tetra­kis­(μ-acetato)­dicopper paddle-wheel moiety linked on either side via bridging acetate anions to a mononuclear copper(II)–(L1) complex.

Crystal structure of bis­(4-meth­oxy­pyridine-κN)(meso-5,10,15,20-tetra­phenyl­porphyrinato-κ⁴N,N′,N′′,N′′′)iron(III) perchlorate

In the crystal structure of the title compound, the Fe^III ions are octa­hedrally coordinated by four N atoms of a porphyrin moiety as well as two 4-meth­oxy­pyridine ligands into discrete complexes that are charge-balanced by perchlorate anions.

N-[2-(Tri­fluoro­meth­yl)phen­yl]maleamic acid: crystal structure and Hirshfeld surface analysis

The –COOH group of the title compound adopts a syn conformation (O= C—O—H = 0°) unlike the anti conformation observed in related maleamic acids. This is correlated with the formation of carb­oxy­lic acid inversion dimers linked by pairwise O—H⋯O hydrogen bonds in the crystal of the title compound rather than an intra­molecular O—H⋯O hydrogen bond.

Crystal structure and DFT study of (E)-2-chloro-4-{[2-(2,4-di­nitro­phen­yl)hydrazin-1-yl­idene]meth­yl}phenol aceto­nitrile hemisolvate

The title Schiff base compound was obtained from a condensation reaction of 4-chloro-3-hy­droxy­benzaldehyde and 2,4-di­nitro­phenyl­hydrazine. The mol­ecule is almost planar with the dihedral angle between the benzene rings being 3.70 (17)°.

Crystal structure and Hirshfeld surface analysis of a conformationally unsymmetrical bis­chalcone: (1E,4E)-1,5-bis­(4-bromo­phen­yl)penta-1,4-dien-3-one

The title bis­chalcone shows s-trans and s-cis conformations for its C=C—C=O bonds.

Crystal structure and Hirshfeld surface analysis of 4-[4-(1H-benzo[d]imidazol-2-yl)phen­oxy]phthalo­nitrile di­methyl sulfoxide monosolvate

The synthesis, structural characterization and Hirshfeld surface analysis of 4-[4-(1H-benzo[d]imidazol-2-yl)phen­oxy]phthalo­nitrile, a substituted phthalo­nitrile derivative carrying a benzimidazole functional group, are reported.

Crystal structure and Hirshfeld surface analysis of (Z)-6-[(2-hy­droxy-4-methyl­anilino)­methyl­idene]-4-methyl­cyclo­hexa-2,4-dien-1-one

In the crystal structure of the title compound, the mol­ecules are linked by pairs of O—H⋯O hydrogen bonds, forming inversion dimers with an (18) ring motif.

Crystal structure of catena-poly[[(μ-6-{[bis­(pyridin-2-ylmeth­yl)amino]­meth­yl}pyridine-2-carboxyl­ato)copper(II)] perchlorate aceto­nitrile monosolvate]

The crystal structure of the complex Cu^II-6-carboxyl­ato-2-(pyridyl­meth­yl)-bis­(pyridin-2-ylmeth­yl)amine is reported and compared to similar structures in the literature. The title compound is observed to form extended chains in the solid state, in contrast to the literature examples discussed.

Bis[S-benzyl 3-(furan-2-yl­methyl­idene)di­thio­carbazato-κ²N³,S]copper(II): crystal structure and Hirshfeld surface analysis

The title Cu^II di­thio­carbazate complex features a square-planar trans-N₂S₂ donor set for the metal atom (site symmetry ). Supra­molecular layers parallel to (02) are found in the crystal, being sustained by π–π(fur­yl) and C—H⋯π inter­actions.

Crystal structure of poly[tetra-μ-chlorido-tetra­chlorido­bis­(μ₃-4,4′-bi-1,2,4-triazole-κ³N¹:N²:N^1′)(μ-4,4′-bi-1,2,4-triazole-κ³N¹:N^1′)tetra­copper(II)]

The self-assembly of Cu²⁺ cations, chloride anions and 4,4′-bi-1,2,4-triazole) (C₄H₄N₆; btr) in aqueous solution resulted in a new three-dimensional coordination polymer, which was structurally characterized. A characteristic feature of the coordination framework is the presence of [–(μ-Cl)CuCl–]_n helical chains inter­linked by the btr ligands.

Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E)-N′-(3-hy­droxy-4-meth­oxy­benzyl­idene)nicotinohydrazide monohydrate

The title Schiff base compound displays an E configuration with respect to the C=N double bond. The pyridine and benzene rings subtend a dihedral angle of 29.63 (7)°. In the crystal, the mol­ecules are linked by N—H⋯O, C—H⋯O, O—H⋯O and O—H⋯N hydrogen-bonding inter­actions.

Crystal structure of tetra­kis­[μ-3-carb­oxy-1-(1,2,4-triazol-4-yl)adamantane-κ²N¹:N²]tetra­fluoridodi-μ₂-oxido-dioxidodisilver(I)divanadium(V) tetra­hydrate

The crystal structure of the title compound is based on the mol­ecular heterobimetallic unit {Ag₂(VO₂F₂)₂(tr)₄} supported by the 1,2,4-triazole ligand, 1-(1,2,4-triazol-4-yl)-3-carb­oxy­adamantane.

Crystal structure and Hirshfeld surface analysis of (Z)-6-[(2-hy­droxy-5-nitro­anilino)methyl­idene]-4-methyl­cyclo­hexa-2,4-dien-1-one

In the crystal, the mol­ecules are linked by pairs of O—H⋯O hydrogen bonds, forming dimers with an (18) ring motif. The dimers are linked by pairs of C—H⋯O contacts with an (10) ring motif, forming ribbons extended along the [20] direction.

2-[(4-Bromo­phen­yl)sulfan­yl]-2-meth­oxy-1-phenyl­ethan-1-one: crystal structure, Hirshfeld surface analysis and computational chemistry

The title mol­ecule is twisted about the methine-C—C(carbon­yl) bond [the O—C—C—O torsion angle is −20.8 (7)°] and the dihedral angle between the bromo­benzene and phenyl rings is 43.2 (2)°.

Crystal structure of di-μ-chlorido-bis­[di­chlorido(L-histidinium-κO)cadmium(II)]

In the bimetallic title compound, [Cd₂(C₆N₃O₂H₉)₂Cl₆], both cadmium atoms adopt a distorted CdCl₄O trigonal–bipyramidal coordination geometry.

Crystal structure and Hirshfeld surface analysis of new polymorph of racemic 2-phenyl­butyramide

The crystal structure of new polymorph is reported in which an N—H⋯O hydrogen bond links mol­ecules into chains with anti­parallel (centrosymmetric) packing.

Hirshfeld surface analysis and crystal structure of N-(2-meth­oxy­phen­yl)acetamide

The title compound, C₉H₁₁NO₂, was synthesized and characterized in the solid state. The mol­ecular Hirshfeld surfaces were obtained to determine the inter­actions between the mol­ecules and explore the nature of the packing of the mol­ecules in the crystal.

Crystal structure of (N,N′-ethyl­enebis{3-[2-(3-nitro­phen­yl)hydrazin-1-yl­idene]-4-oxo­pentan-2-iminato})copper(II)–3-[2-(3-nitro­phen­yl)hydrazin-1-yl­idene]pentane-2,4-dione (1/1)

The title compound is composed of a bis­(hydrazoniminato)copper(II) complex and the basic hydrazone imine shows a mol­ecular framework with layers each constructed from one of the two components arranged in alternating order. Layer formation is supported by C—H⋯O inter­actions.

Crystal structures of a series of 6-aryl-1,3-di­phenyl­fulvenes

The synthesis and structures of a series of 6-aryl-1,3-diphenyl­fuvlenes with (fulvene is 5-methyl­idene­cyclo­penta-1,3-diene) varying methyl­ation patterns on the 6-phenyl substituent are reported. A network of C—H⋯π ring inter­actions consolidates the packing in each structure.

The crystal structure of (RS)-7-chloro-2-(2,5-di­meth­oxy­phen­yl)-2,3-di­hydro­quinazolin-4(1H)-one: two hydrogen bonds generate an elegant three-dimensional framework structure

Two independent N—H⋯O hydrogen bonds link all of the mol­ecules into a continuous three-dimensional framework structure. The quinazoline ring adopts an envelope conformation with the 2,5-di­meth­oxy­phenyl­unit occupying a quasi-axial site.

Bis[μ-bis­(2,6-diiso­propyl­phen­yl) phosphato-κ²O:O′]bis­[(2,2′-bi­pyridine-κ²N,N′)lithium] toluene disolvate and its catalytic activity in ring-opening polymerization of ∊-caprolactone and L-dilactide

The solvated centrosymmmtric title compound, [Li₂(C₂₄H₃₄O₄P)₂(C₁₀H₈N₂)₂]·2C₇H₈, was formed in the reaction between {Li[(2,6-ⁱPr₂C₆H₃-O)₂POO](MeOH)₃}(MeOH) and 2,2′-bi­pyridine (bipy) in toluene. The diaryl phosphate ligand demonstrates a μ-κO:κO′-bridging coordination mode and the 2,2′-bi­pyridine ligand is chelating to the Li⁺ cation generating a distorted tetra­hedral LiN₂O₂ coordination polyhedron. The complex exhibits a unique dimeric Li₂O₄P₂ core. Catalytic systems based on the title complex and on the closely related complex {Li[(2,6-ⁱPr₂C₆H₃-O)₂POO](MeOH)₃}(MeOH) display activity in the ring-opening polymerization of ∊-caprolactone and L-dilactide.

Crystal structure of methyl α-L-rhamno­pyranosyl-(1→2)-α-L-rhamno­pyran­oside monohydrate

The title compound crystallizes with four unique disaccharide mol­ecules and four water mol­ecules in the asymmetric unit. In the crystal, the disaccharide and water mol­ecules form layers parallel to the bc plane via hydro­philic inter­actions.

Crystal structure of zymonic acid and a redetermination of its precursor, pyruvic acid

Inter­molecular inter­actions in both crystal structures are dominated by hydrogen bonding. The common (8) hydrogen-bonding motif links carb­oxy­lic acid groups on adjacent mol­ecules in both structures.

Crystal structure of bis­(μ-{2-[(5-bromo-2-oxido­benzyl­idene)amino]­eth­yl}sulfanido-κ³N,O,S){2,2′-[(3,4-di­thia­hexane-1,6-di­yl)bis­(nitrilo­methanylyl­idene)]bis­(4-bromo­phenolato)-κ⁴O,N,N′,O′}dicobalt(III) di­methyl­formamide monosolvate

The crystal structure of novel binuclear Co^III complex with a Schiff base ligand formed in situ from cyste­amine (2-amino­ethane­thiol) and 5-bromo­salicyl­aldehyde is reported.

Crystal structure and Hirshfeld surface analysis of tris­(2,2′-bi­pyridine)­nickel(II) bis­(1,1,3,3-tetra­cyano-2-eth­oxy­propenide) dihydrate

The title compound crystallizes as a racemic mixture in the monoclinic space group C2/c. In the crystal, the 1,1,3,3-tetracyano-2-ethoxypropenide anions and the water molecules are linked by O—H⋯N hydrogen bonds, forming chains running along the [010] direction. The bpy ligands of the cation are linked to the chain via C—H⋯π(cation) inter­actions involving the CH₃ group.

Crystal structure of butane-1,4-diyl bis­(furan-2-carboxyl­ate)

The asymmetric unit of the title compound consists of one half-mol­ecule, the whole all-trans mol­ecule being generated by an inversion centre. In the crystal, the mol­ecules inter­connected by C—H⋯O and C—H⋯π inter­actions.

Crystal structures and Hirshfeld surface analyses of 4,4′-{[1,3-phenyl­enebis(methyl­ene)]bis­(­oxy)}bis­(3-meth­oxy­benzaldehyde) and 4,4′-{[(1,4-phenyl­ene­bis­(methyl­ene)]bis­(­oxy)}bis­(3-meth­oxy­benzalde­hyde)

The title compounds, 4,4′-{[1,3-phenyl­enebis(methyl­ene)]bis­(­oxy)}bis­(3-meth­oxy­benzaldehyde) (I) and 4,4′-{[(1,4-phenyl­enebis(methyl­ene)]bis­(­oxy)}bis­(3-meth­oxy­benzaldehyde) (II), each crystallize with half a mol­ecule in the asymmetric unit. The whole mol­ecule of compound (I) is generated by twofold rotation symmetry, while the whole mol­ecule of compound (II) is generated by inversion symmetry.

Crystal structures of butyl 2-amino-5-hy­droxy-4-(4-nitro­phen­yl)benzo­furan-3-carboxyl­ate and 2-meth­oxy­ethyl 2-amino-5-hy­droxy-4-(4-nitro­phen­yl)benzo­furan-3-carboxyl­ate

There are small differences in the mol­ecular geometries of the title compounds regarding the orientation of meth­oxy­ethyl or butyl group. Common features in the two mol­ecular structures are the presence of an intra­molecular N—H⋯O_carbon­yl hydrogen bond and the inclination of nitro­benzene ring to the benzo­furan mean plane.

Crystal structure of 7,8,15,16,17-penta­thiadi­spiro­[5.2.5⁹.3⁶]hepta­deca­ne

A di­spiro compound bearing two cyclo­hexyl moieties and a central sulfur-rich seven-membered ring was re-synthesized and newly crystallized. The modified synthetic procedure, the compound's purification and characterization and the crystal structure – which is only the second of its kind – including non-classical hydrogen-bonding inter­actions are reported and discussed.

Crystal structure and Hirshfeld surface analysis of ethyl 2-[5-(3-chloro­benz­yl)-6-oxo-3-phenyl-1,6-di­hydro­pyridazin-1-yl]acetate

In the title pyridazinone derivative, the unsubstituted phenyl ring and the pyridazine ring are inclined to each other, making a dihedral angle of 17.41 (13)°, whereas the Cl-substituted phenyl ring is nearly orthogonal to the pyridazine ring [88.19 (13)°], C₂₁H₁₉ClN₂O₃, contains one independent mol­ecule. C—H⋯O hydrogen bonds, weak C—H⋯π and weak offset π–π stacking inter­actions stabilize the packing.

Crystal structure of 5-(4-tert-but­oxy­phen­yl)-3-(4-n-octyloxyphen­yl)-4,5-di­hydro­isoxazole

Δ²-Isoxazolines constitute an important class of five-membered heterocycles which have significant synthetic and biological applications. Herein is presented a concise route to the synthesis of liquid crystals based on isoxazolines and structural characterization of 5-[4-(tert-but­oxy)phen­yl]-3-[4-(n-oct­yloxy)phen­yl]-4,5-di-hydro­isoxazole.

Bis(4-acet­oxy-N,N-di­methyl­tryptammonium) fumarate: a new crystalline form of psilacetin, an alternative to psilocybin as a psilocin prodrug

The title compound has a single protonated psilacetin cation and one half of a fumarate dianion in the asymmetric unit. The ions are held together through N—H⋯O hydrogen bonds in infinite one-dimensional chains along [111].

Zn and Ni complexes of pyridine-2,6-di­carboxyl­ates: crystal field stabilization matters!

Different electron configurations for Zn^II (d¹⁰) and Ni^II (d⁸) lead to less regular coordination environments for the former: Zn^II adopts strongly distorted octa­hedral or even fivefold coordination spheres whereas Ni^II favours rather regular octa­hedra. As a consequence, only the more flexible zinc cations may act as nodes in two-dimensional extended structures.

Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6-chloro-2-eth­oxy­quinoline-4-carboxyl­ate

The title quinoline derivative is essentially planar with the ethyl acetate mean plane making a dihedral angle of 5.02 (3)° with the ethyl 6-chloro-2-eth­oxy­quinoline mean plane. In the crystal, offset π–π inter­actions involving inversion-related pyridine rings [centroid-to-centroid distance = 3.4731 (14) Å] link the mol­ecules into columns along the c-axis direction.

Crystal structure, synthesis and thermal properties of tetra­kis­(4-benzoyl­pyridine-κN)bis­(iso­thio­cyanato-κN)iron(II)

In the crystal structure of the title compound, the Fe^II ions are ocathedrally coordinated, forming discrete complexes that are linked into chains by inter­molecular C—H⋯O inter­actions.

Crystal structure of 3,14-di­ethyl-2,13-di­aza-6,17-diazo­niatri­cyclo­[16.4.0.0^7,12]do­cosane dinitrate dihydrate from synchrotron X-ray data

In the title salt, C₂₂H₄₆N₄²⁺·2NO₃⁻·2H₂O, the dication lies about an inversion center. In the crystal, N—H⋯O, O—H⋯O and N—H⋯N hydrogen bonds connect the anions, cations and water mol­ecules, forming a three-dimensional network.

Crystal structure of 2¹⁰,2²⁰-bis­(2,6-di­chloro­phen­yl)-4,7,12,15-tetra­oxa-2(5,15)-nickel(II)porpyhrina-1,3(1,2)-dibenzena-cyclo­hepta­deca­phane-9-yne di­chloro­methane monosolvate

In the crystal structure of the title compound, the Ni^II cations in the two unique complexes are coordinated in a square-planar coordination environment by the N atoms of a porphyrin mol­ecule.

Crystal structure of a polymorph of μ-oxido-bis­[(5,10,15,20-tetra­phenyl­porphyrinato)iron(III)]

In the crystal structure of the new polymorph of of μ-oxido-bis­[(5,10,15,20-tetra­phenyl­porphyrinato)iron(III)], two Fe^III tetra­phenyl­porphyrin units are linked by μ₂-oxido O atoms into dimers, leading to a square-pyramidal coordination for each of the cations.

Crystal structure of N,N′-bis­[3-(methyl­sulfan­yl)prop­yl]-1,8:4,5-naphthalene­tetra­carb­oxy­lic di­imide

The title compound was synthesized from naphthalene di­imide and methyl­thio­propi­amine. The asymmetric unit consists of half of the total mol­ecule as the mol­ecule lies on an inversion center. Intra­molecular C—H⋯O and C—H⋯S hydrogen bonds cause the mol­ecule to have an anti conformation. In the crystal, C—H⋯O and C—H⋯S hydrogen bonds and π–π inter­actions lead to the formation of a two-dimensional network structure parallel to (110). Hirshfeld surface analysis confirmed the inter­molecular inter­actions.