Crystal structure of N,N′-di­benzyl-3,3′-di­meth­oxy­benzidine

The title compound comprises a central o-dianisidine unit and terminal benzyl groups. In the mol­ecule, the O atom are involved in intra­molecular hydrogen bonding. In the crystal, adjacent mol­ecules are linked by C—H⋯O inter­actions, forming a one-dimensional ladder along the a axis.

Crystal structure of bromido(η⁶-1-iso­propyl-4-methylbenzene)(7-oxo­cyclohepta-1,3,5-trien-1-olato-κ²O,O′)osmium

In the title compound, the central Os^II ion is ligated by a hexa­haptic η⁶ p-cymene ring, a Br⁻ ligand and two O atoms of a chelating tropolonate group. The p-cymene ligand presents more than one conformation, giving rise to a discrete disorder, which was modelled with two different orientations with occupancy values of 0.561 (15) and 0.439 (15).

Crystal structure of silver [(propane-1,3-diyl­dinitrilo-κ²N,N′)­tetra­acetato-κ⁴O,O′,O′′,O′′′]chromate(III) from synchrotron X-ray data

In the title complex, the Cr³⁺ ion is coordinated by the four O and two N atoms of the 1,3-pdta ligand, displaying a distorted octa­hedral geometry. The Ag⁺ cation is surrounded by six O atoms from neighboring 1,3-pdta groups and water mol­ecules.

Crystal structure of the tri­ethyl­ammonium salt of 3-[(4-hy­droxy-3-meth­oxy­phen­yl)(4-hy­droxy-2-oxo-2H-chromen-3-yl)meth­yl]-2-oxo-2H-chromen-4-olate

3,3′-[(3-Meth­oxy-4-hy­droxy­phen­yl)methanedi­yl]bis­(4-hy­droxy-2H-chromen-2-one), the 4-hy­droxy-3-meth­oxy­phenyl-substituted derivative of dicoumarol, was deprotonated by the addition of tri­ethyl­amine, yielding the respective ammonium salt which was crystallized from a methanol solution. The deprotonated dicoumarol derivative exhibits an intra­molecular negative charge-assisted hydrogen bond between the deprotonated and non-deprotonated alcohol functions of the coumarol substituents.

Crystal structure of octa­kis­(4-meth­oxy­pyridinium) bis­(4-meth­oxy­pyridine-κN)tetra­kis­(thio­cyanato-κN)ferrate(III) bis­[(4-meth­oxypyri­dine-κN)penta­kis­(thio­cyanato-κN)ferrate(III)] hexa­kis­(thio­cyanato-κN)ferrate(III) with iron in three different octa­hedral coordination environments

The crystal structure of the title compound consists of three different negatively charged discrete octa­hedral iron(III) complexes, that are charge-balanced by 4-meth­oxy­pyridinium cations.

Syntheses, spectroscopy, and crystal structures of 3-(4-bromo­phen­yl)-1,5-di­phenyl­formazan and the 3-(4-bromo­phen­yl)-1,5-di­phenyl­verdazyl radical and the crystal structure of the by-product 5-anilino-3-(4-bromo­phen­yl)-1-phenyl-1H-1,2,4-triazole

The syntheses of a formazan and a verdazyl radical are reported along with their crystal structures, UV–Vis spectra, and the EPR spectrum of the radical. In addition, the isolation of a possible by-product was achieved.

Design of new anti-Alzheimer drugs: ring-expansion synthesis and synchrotron X-ray diffraction study of di­methyl 4-ethyl-11-fluoro-1,4,5,6,7,8-hexa­hydro­azonino[5,6-b]indole-2,3-di­carboxyl­ate

The nine-membered azonino­indole dimethyl 4-ethyl-11-fluoro-1,4,5,6,7,8-hexa­hydro­azonino[5,6-b]indole-2,3-di­carboxyl­ate, representing a candidate for the design of new Alzheimer drugs, has been studied by synchrotron X-ray diffraction.

Crystal structures and Hirshfeld surface analyses of bis­[N,N-bis­(2-meth­oxy­eth­yl)di­thio­carbamato-κ²S,S′]di-n-butyl­tin(IV) and [N-(2-meth­oxy­eth­yl)-N-methyl­dithio­carbamato-κ²S,S′]tri­phenyl­tin(IV)

The coordination geometry in (n-Bu)₂Sn[S₂CN(CH₂CH₂OCH₃)₂]₂, (I), is based on a skewed trapezoidal bipyramid, while that in (C₆H₅)₃Sn[S₂CN(CH₃)CH₂CH₂OCH₃], (II), is based on a tetra­hedron. In the crystal of (I), supra­molecular layers parallel to (10-1) are sustained by methyl­ene-C—H⋯O(meth­oxy) inter­actions, while in (II), centrosymmetric dimers are formed via pairwise weak phenyl-C—H⋯π(phen­yl) contacts.

Crystal structure of hexa­kis­(di­methyl sulfoxide-κO)cobalt(II) bis­[tri­chlorido­(quinoline-κN)cobaltate(II)]

Anhydrous cobalt(II) chloride reacts with quinoline (C₉H₇N) in dimethyl sulfoxide (Me₂SO) to form the novel complex salt [Co^II(Me₂SO)₆][Co^IICl₃quinoline]₂. The compound comprises an octa­hedral homoleptic Me₂SO-solvated cobalt(II) cation and a tetra­hedral cobaltate(II) anion attached to three chloro ligands and one quinoline moiety.

Different packing motifs of isomeric (E)-N′-(halo­phenyl­methyl­idene)-N-methyl-2-(thio­phen-2-yl)acetohydrazides controlled by C—H⋯O inter­actions

The packing motifs in the isomeric title compounds feature inversion dimers or chains, mediated by C—H⋯O inter­actions, one of which is unusually short (H⋯O = 2.18 Å).

Synthesis, crystal structure and computational studies of a new Schiff base compound: (E)-4-bromo-2-eth­oxy-6-{[(2-meth­oxy­phen­yl)imino]meth­yl}phenol

The title compound has enol–imine tautomeric form. E/Z isomerism and enol/keto tautomerism energy barriers have been calculated by relaxed potential energy surface scan calculations with DFT methods.

Crystal structure and Hirshfeld surface analysis of (E)-4-{[2-(4-hy­droxy­benzo­yl)hydrazin-1-yl­idene]meth­yl}pyridin-1-ium nitrate

The title aroyl hydrazone Schiff base salt, consists of one mol­ecular cation in the keto tautomeric form, adopting an E configuration with respect to the azomethine bond, and one nitrate anion.

Synthesis and crystal structure of deca­carbon­yl(μ₃-3,7-di­thia­nonane-1,9-di­thiol­ato)bis­(μ₂-propane-1,3-di­thiol­ato)nickel(II)tetra­iron(II) di­chloro­methane disolvate

Synthesis and structural studies of a Ni^IIS₄–2{2Fe2S}model for the H-cluster of [FeFe]-hydrogenase.

Crystal structures of (E)-1-naphthaldehyde oxime and (E)-phenanthrene-9-carbaldehyde oxime

The aldoximes (E)-1-naphthaldehyde oxime (I) and E-phenanthrene-9-carbaldehyde oxime (II) were synthesized and characterized using NMR and XRD. The crystal structures of both (I) and (II) are similar with a single inter­molecular O—H⋯N hydrogen-bonding inter­action, giving rise to the formation of one-dimensional polymeric chains extending along the 2₁ (b) screw axes in each.

Crystal structure of (E)-1,2-bis­(6-bromo-9-hexyl-9H-carbazol-3-yl)ethene

In the title compound, the two carbazole groups are nearly coplanar, making a dihedral angle of 16.90 (5)°, and are bridged by vinyl. The crystal structure features π–π and C—H⋯π inter­actions and C—H⋯Br short contacts.

2,2′-Bipyridin-1′-ium 1-oxide bromide monohydrate

Structural disorder is observed due to the fact that protonation, as well as oxidation, of the N atoms of 2,2′-bi­pyridine occurs either at either of the N atoms. The disorder extends to the remainder of the cation, with a refined occupancy rate of 0.717 (4) for the major moiety.

Crystal structures of methyl 3,5-di­bromo-4-cyano­benzoate and methyl 3,5-di­bromo-4-iso­cyano­benzoate

Even though they contain isosteric and isoelectronic mol­ecules that both form C=O⋯Br contacts, the cyanide and isocyanide crystals are not isomorphous in any dimension.

Crystal structure of di­methyl 1-oxo-2,4-di­phenyl-1,2-di­hydro­naphthalene-2,3-di­carboxyl­ate

In the title compound, a naphthalene derivative, the cyclo­hexa-1,3-diene ring of the 1,2-di­hydro­naphthalene ring system adopts a half-chair conformation. The mean plane of the 1,2-di­hydro­napthalene ring system make dihedral angles of 86.23 (6) and 64.80 (7)° with two phenyl rings. In the crystal, the mol­ecules are linked by C—H⋯O, inter­actions and further stabilized by C—H⋯π and π–π inter­actions.

Synthesis and crystal structures of (2E)-1,4-bis­(4-chloro­phen­yl)but-2-ene-1,4-dione and (2E)-1,4-bis­(4-bromo­phen­yl)but-2-ene-1,4-dione

The mol­ecular structure of (2E)-1,4-bis­(4-chloro­phen­yl)but-2-ene-1,4-dione (1) is composed of two p-chloro phenyl rings, each bonded on opposite ends to a near planar 1,4-trans enedione moiety [–C(= O)—CH=CH—(C=O)–]. (2E)-1,4-Bis(4-bromo­phen­yl)but-2-ene-1,4-dione (2) has a similar structure to (1), but with two p-bromo phenyl rings and a less planar enedione group. In the crystal, mol­ecules of (1) exhibit C—Cl⋯Cl type I inter­actions, whereas mol­ecules of (2) present C–Br⋯Br type II inter­actions.

Two Cu^II complexes of 3,4,5-tri­methyl-1H-pyrazole

The crystal structures of two Cu^II complexes of 1-H-3,4,5-tri­methyl­pyrazole, cis-[{CuCl[3,4,5-(CH₃)₃(C₃H₂N₂)]₂}₂(μ-Cl)₂] and [Cu{3,4,5-(CH₃)₃(C₃HN₂)}₄(H₂O)](NO₃)₂, are presented and compared to the 3-methyl-1H-pyrazole and 3,5-di­methyl-1H-pyrozole analogues.

Crystal structures of two 2,3-di­aryl-2,3-di­hydro-4H-1,3-benzo­thia­zin-4-ones

Crystal structures of two benzo­thia­zinones belonging to a class of compounds implicated in anti­microbial, anti­tumour, and HIV-RT inhibitory activity are reported.

Crystal structure and Hirshfeld surface analysis of 7-eth­oxy-5-methyl-2-(pyridin-3-yl)-11,12-di­hydro-5,11-methano­[1,2,4]triazolo[1,5-c][1,3,5]benzoxadiazo­cine

In the crystal, N—H⋯N hydrogen bonds link the mol­ecules into the supra­molecular chains propagating along the c-axis direction.

(4-Nitro­phen­yl)methyl 2,3-di­hydro-1H-pyrrole-1-carboxyl­ate: crystal structure and Hirshfeld analysis

The title compound has a `banana' shape, with the dihedral angle formed by the outer rings being 8.30 (7)°. In the crystal, the three-dimensional architecture features nitro­benzene-C—H⋯O(carbon­yl), pyrrole-C—H⋯O(nitro), π(pyrrole)—π(nitro­benzene) and nitro-O⋯π(pyrrole) inter­actions.

Reinvestigation of the crystal structure of N-(4-chloro­benzyl­idene)-2-hy­droxy­aniline: a three-dimensional structure containing O—H⋯N, O—H⋯O and C—H⋯π(arene) hydrogen bonds

The mol­ecules of the title compound are almost planar, with an intra­molecular O—H⋯N hydrogen bond, and they are linked into a three-dimensional framework by a combination of one O—H⋯O hydrogen bond and two C—H⋯π(arene) hydrogen bonds.

Different mol­ecular conformations in the crystal structures of three 5-nitro­imidazolyl derivatives

The title compounds show different conformations in the solid state.

Crystal structure and Hirshfeld surface analysis of the naturally occurring cassane-type diterpenoid, 6β-cinnamoyl-7β-hy­droxy­vouacapen-5α-ol

The title compound, a cassane-type diterpenoid, was isolated from a medicinally important plant, Caesalpinia pulcherrima (Fabaceae). In the mol­ecule, the three cyclo­hexane rings are trans-fused and adopt chair, chair and half chair conformations.

Synthesis and structure of an aryl­tellurenium(II) cation; [4-tert-butyl-2,6-bis­(1-pentyl-1H-benz­imidazol-2-yl-κN³)phenyl-κC¹]tellurium(II) (1,4-dioxane)tri­iodido­mercurate(II)

In the structure of an aryl­tellurenium(II) salt containing a [4-tert-butyl-2,6-bis­(1-pentyl-1H-benzimidazol-2-yl)phen­yl]tellurium(II) cation and a [HgI₃(dioxane)]⁻ anion, the cation and anion are linked by a C—H⋯I inter­action.

Crystal structure and Hirshfeld surface analysis of (E)-4-chloro-N-{2-[2-(4-nitro­benzyl­idene)hydrazin-1-yl]-2-oxoeth­yl}benzene­sulfonamide N,N-di­methyl­formamide monosolvate

Reaction of N-(4-chloro­benzene­sulfon­yl)glycinyl hydrazide with 4-nitro­benzaldehyde gives the N,N-di­methyl­formamide monosolvated N-acyl­hydrazone derivative, (E)-N-{2-[2-(4-nitro­benzyl­idene)- hydrazine-1-yl]-2-oxoeth­yl}-4-χhloro­benzene­sulfonamide. Rings of (10) and (11) graph-set motifs are formed in the crystal structure by N—H⋯O and C—H⋯O hydrogen bonds. The two-dimensional fingerprint (FP) plots for significant inter­molecular inter­actions indicate that the greatest contribution is from the O⋯H/H⋯O contacts (31.3%), corresponding to N⋯H⋯O/C⋯H⋯O inter­actions.

Crystal structure and conformational analysis of doxorubicin nitrate

The conformations of the two free doxorubicin (DoxH⁺) cations present in the crystal structure of the title compound and (Dox) bound to proteins and DNA are compared.

Elaboration, structural study and validation of a new NASICON-type structure, Na_0.72(Cr_0.48,Al_1.52)(Mo_2.77,Al_0.23)O₁₂

A new NASICON-type phase, Na_0.72(Cr_0.48,Al_1.52)(Mo_2.77,Al_0.23)O₁₂, was synthesized by solid-state reaction. The structural unit consists of one octa­hedron M1O₆ (M1 = Cr1/Al2) and one tetra­hedron M2O₄ (M2 = Mo1/Al1) sharing corners. The charge compensation is provided by Na⁺ cations.

Crystal structure and DFT study of (E)-4-[({4-[(pyri­din-2-yl­methyl­idene)amino]­phen­yl}amino)­meth­yl]phenol

The title Schiff base compound is considerably non-planar, with the outer phenol and pyridine rings being inclined to each other by 70.21 (3)°.

(1R,2S,5R)-5-Methyl-2-[2-(4-nitro­phen­yl)propan-2-yl]cyclo­hexyl 2-(4-meth­oxy­phen­yl)-2,5-di­hydro-1H-pyrrole-1-carboxyl­ate: crystal structure and Hirshfeld analysis

The mol­ecule in the title compound approximates a U-shape with the nitro­benzene and ester substituents lying to the same side of the mol­ecule. In the crystal, linear supra­molecular chains are sustained by methyl­ene-C—H⋯O(carbon­yl) inter­actions.

Crystal structure of 2-iso­propyl-4-meth­oxy-5-methyl­phenyl 4-methyl­benzene­sulfonate

The title compound, an hemisynthetic product, was obtained by the tosyl­ation reaction of the naturally occurring meroterpene p-meth­oxy­thymol 1.