Crystal structure and Hirshfeld surface analysis of di­methyl 3,3′-{[(1E,2E)-ethane-1,2-diyl­idene]bis­(aza­nylyl­idene)}bis­(4-methyl­benzoate)

The title Schiff base compound, synthesized by the condensation reaction of methyl 3-amino-4-methyl­benzoat and glyoxal in ethanol, crystallizes in the the monoclinic space group P2₁/n. The mol­ecule is Z-shaped with the C—N—C—C torsion angle being 47.58 (18)°. In the crystal, pairs of mol­ecules are linked via C—H⋯N hydrogen bonds, forming centrosymetric dimers with an (8) ring motif; this conectivity leads to the formation of columns running along the a-axis direction.

Crystal structure of racemic (R/S,E)-2-(4-hy­droxy­phen­yl)-4-(2-phenyl­hydrazin-1-yl­idene)chromane-5,7-diol ethanol monosolvate

The structure of racemic (R/S,E)-2-(4-hy­droxy­phen­yl)-4-(2-phenyl­hydrazin-1-yl­idene)chromane-5,7-diol ethanol monosolvate, has been determined. The packing is assisted by C—H⋯O, O—H⋯O, O—H⋯N and O—H⋯C(π) type hydrogen bonds, and the pyran ring has an envelope pucker.

Tetra­nuclear copper(II) complex of 2-hy­droxy-N,N′-bis­[1-(2-hy­droxy­phen­yl)ethyl­idene]­propane-1,3-di­amine

In the title Schiff base tetra­nuclear copper(II) complex, two discrete environments are present in the structure: CuNO₄ and CuNO₃. Two copper(II) cations are situated in distorted square-pyramidal environment, while two copper(II) cations are located in a slightly square-planar geometry. One bridging acetate group acting in an η¹:η¹-μ₂-mode connects two copper(II) ions, while another bridging acetate group connects three copper(II) ions in an η¹:-η²–μ₃-mode.

Crystal structure and Hirshfeld surface analysis of tris­(acetohydrazide-κ²N,O)(nitrato-κO)(nitrato-κ²O,O′)terbium(III) nitrate

The crystal structure and supra­molecular inter­actions of a new terbium(III) complex with an acetohydrazide ligand are reported.

Organic–inorganic hybrid mixed-halide Zn^II and Cd^II tetra­halometallates with the 2-methyl­imidazo[1,5-a]pyridinium cation

The three isomorphous hybrid salts are assembled from discrete 2-methyl­imidazo[1,5-a]pyridinium cations and Zn^II or Cd^II tetra­halometallate anions that show disorder involving partial substitution of Br by Cl and Cl by I in the [CdBr_2.42Cl_1.58]^2–, [CdCl_3.90I_0.10]^2– and [ZnCl_3.19I_0.81]^2– anions.

Crystal structure of serotonin

The crystal structure of the free base of the ubiquitous neurotransmitter serotonin is reported for the first time.

Crystal structure of 2-(benzo[d]thia­zol-2-yl)-3,3-bis­(ethyl­sulfan­yl)acrylo­nitrile

The double-bond system of the acrylo­nitrile moiety is significantly non-planar and displays one very wide angle C—C(CN)=C.

Crystal structure and Hirshfeld surface analysis of 7,7-di­methyl-2-phenyl-3,3a,4,6,7,8,9,9a-octa­hydro-1H-benzo[f]iso­indole-1,5(2H)-dione

The crystal structure and Hirshfeld surface analysis of 7,7-dimethyl-2-phenyl-3,3a,4,6,7,8,9,9a-octa­hydro-1H-benzo[f]iso­indole-1,5(2H)-dione obtained via the reaction of N-allyl-N-phenyl­acryl­amide with 3-iodo­cyclo­hex-2-en-1-one using PdCl₂(PPh₃)₂ as a catalyst,, is reported.

Crystal structure of 1H-imidazole-1-methanol

The crystal structure of methanol imidazole featuring a tri-mol­ecule hydrogen-bonded macrocycle is described.

Crystal structures of anhydrous and hydrated ceftibuten

The crystal structures of anhydrous and hydrated ceftibuten are reported. Both crystallize as zwitterions.

Bis(catecholato-κ²O,O′)bis­(di­methyl sulfoxide-κO)titanium(IV)

Bis(catecholato)bis­(DMSO)titanium crystallizes with two crystallographically independent mol­ecules related by pseudo-glide symmetry in a distorted octa­hedral O₆ donor-atom geometry around titanium.

Crystal structure of cis-7,8-dihy­droxy-5,10,15,20-tetra­phenyl­chlorin and its zinc(II)–ethyl­enedi­amine complex

Normal mode structural decomposition (NSD) shows the title chlorin compounds to have considerable saddling deformation from planarity.

Crystal structure of tetra­kis­(μ-4-benzyl-4H-1,2,4-triazole-κ²N¹:N²)tetra­fluoridodi-μ₂-oxido-dioxidodisilver(I)divanadium(V)

The title heterobimetallic silver(I)–vanadium(V) oxide-fluoride compound is built on the {Ag₂(VO₂F₂)₂(tr)₄} secondary building unit supported by 1,2,4-triazole ligands [4-benzyl-(4H-1,2,4-triazol-4-yl)].

Crystal structure and Hirshfeld surface analysis of (E)-1-[2,2-di­bromo-1-(2-nitro­phen­yl)ethen­yl]-2-(4-fluoro­phen­yl)diazene

The packing of the title compound features C—H⋯O hydrogen bonds, C—F⋯π inter­actions, aromatic π–π stacking and short Br⋯O contacts.

Crystal structure and Hirshfeld surface analysis of 2-(2-hy­droxy­phen­yl)quinoline-6-sulfonamide

The asymmetric unit of 2-(2-hy­droxy­phen­yl)quinoline-6-sulfonamide contains two crystallographically independent mol­ecules. The crystal structure features hydrogen bonding and π–π stacking inter­actions.

The channel structure of trithallium penta­anti­mon­ate(V), Tl₃Sb₅O₁₄

The channel structure of trithallium penta­anti­monate(V) Tl₃Sb₅O₁₄ is characterized and compared to the K, Rb and Cs analogues.

Structural study of bioisosteric derivatives of 5-(1H-indol-3-yl)-benzotriazole and their ability to form chalcogen bonds

Recently, inter­est in the isosteric replacement of a nitro­gen atom to selenium, sulfur or oxygen atoms has been highlighted in the design of potential inhibitors for cancer research. In this context, the structures of 5-(1H-indol-3-yl)-2,1,3-benzotriazole derivatives [5-(1H-indol-3-yl)-2,1,3-benzo­thia­diazole (bS, C₁₄H₉N₃S) and 5-(1H-indol-3-yl)-2,1,3-benzoxa­diazole (bO, C₁₄H₉N₃O)], as well as a synthesis inter­mediate of the selenated bioisostere [5-[1-(benzensulfon­yl)-1H-indol-3-yl]-2,1,3-benzoselena­diazole (p-bSe, C₂₀H₁₃N₃O₂SSe)] were determined using single-crystal X-ray diffraction (SCXRD) analyses.

Crystal structure, Hirshfeld surface analysis, inter­action energy and DFT calculations and energy frameworks of methyl 6-chloro-1-methyl-2-oxo-1,2-di­hydro­quinoline-4-carboxyl­ate

In the title compound, the di­hydro­quinoline moiety is not quite planar and an intra­molecular C—H⋯O hydrogen bond helps to establish the rotational orientation of the carboxyl group. In the crystal, sheets of mol­ecules parallel to (10) are generated by C—H⋯O and C—H⋯Cl hydrogen bonds.

catena-Poly[[tetra­kis­(3,5-di­methyl-1H-pyrazole-κN²)copper(II)]-μ₂-sulfato-κ²O:O′]: crystal structure and Hirshfeld surface analysis of a Cu^II coordination polymer

The title coordination pyrazole-containing coordination polymer, was synthesized using a one-pot reaction of copper powder, anhydrous copper(II) sulfate and 3,5-dimethyl-1H-pyrazole (Hdmpz) in aceto­nitrile under ambient conditions. The crystal structure is built up from packed parallel polymeric chains, which are stabilized by an extensive hydrogen-bond network, which forms with the participation of bridging sulfate ligands.

Crystal structure, Hirshfeld surface and computational study of 1-(9,10-dioxo-9,10-di­hydroanthracen-1-yl)-3-propano­ylthio­urea

In the title compound, the thio­urea chromophore is planar to an r.m.s deviation of 0.032 Å with the thiol­ate sulfur atom being the most deviated. Bifurcated N—H⋯O intra­molecular hydrogen bonds result in an S(6) supra­molecular synthon. In the crystal, mol­ecules are linked by N—H⋯O inter­molecular hydrogen-bonding inter­actions and stabilized by C—H⋯π and π–π inter­actions.

Crystal structure of 2-(2,5-di­meth­oxy­phen­yl)benzo[d]thia­zole

The title compound was synthesized efficiently in the solid state by exploiting pepsin catalysis. The ring systems are nearly coplanar. A short intra­molecular S⋯O=C contact is observed.

Crystal structure of N-(1H-indol-2-yl­methyl­idene)-4-meth­oxy­aniline

The mol­ecule of the title compound contains an essentially planar indole ring system and a phenyl ring. In the crystal, the mol­ecules are linked by a weak inter­molecular C—H⋯O hydrogen bond and C—H⋯π inter­actions, forming a two-dimensional network structure.

Crystal structure and Hirshfeld surface analysis of 5-(5-phenyl-1,2-oxazol-3-yl)-1,3,4-thia­diazol-2-amine

In the crystal, the mol­ecules are linked by N—H⋯N and C—H⋯N hydrogen bonds, forming double layers parallel to the (001) plane. The layers are connected by van der Waals inter­actions, generating a three-dimensional supra­molecular structure.

Crystal structure of (E)-3-({6-[2-(4-chloro­phen­yl)ethen­yl]-3-oxo-2,3-di­hydro­pyridazin-4-yl}meth­yl)pyridin-1-ium chloride dihydrate

Three intra­mol­ecular hydrogen bonds are observed in the title compound. In the crystal, mol­ecules are connected by C—H⋯Cl and N—H⋯O hydrogen bonds.

A cuboidal [Co₄(SO₄)₄] structure supported by β-picoline ligands. Corrigendum

Corrigendum to Acta Cryst. (2022), E78, 108–110.