Crystal structure and Hirshfeld surface analysis of di­aqua­bis­(N,N-di­ethyl­nicotinamide-κN¹)bis­(2,4,6-tri­methyl­benzoato-κO)manganese(II)

The Mn^II complex is centrosymmetric and the mol­ecules are linked by O—H⋯O and C—H⋯O hydrogen bonds into the three-dimensional supra­molecular network.

Crystal structure and Hirshfeld analysis of trans-bis­(5-fluoro­indoline-2,3-dione 3-oximato-κ²O²,N³)-trans-bis­(pyridine-κN)copper(II)

The crystal structure and the Hirshfeld surface analysis of a 5-fluoro­isatin 3-oxime and copper(II) complex are reported. In the crystal, the centrosymmetric complexes are linked by hydrogen bonding into a three-dimensional network. This work is the second report in the literature of a crystal structure with isatin 3-oxime derivatives acting as ligands (for metal complexes).

Crystal structure of catena-poly[[di­iodidomer­cury(II)]-μ-2,2′-di­thio­bis­(pyridine N-oxide)-κ²O:O′]

In the title compound, HgI₂ units are joined by 2,2′-di­thio­bis­(pyridine N-oxide) spacer ligands in a μ-κ²O:O′ coordination mode, resulting in a one-dimensional coordination polymer extending in the [010] direction.

Crystal structure and Hirshfeld surface analysis of bis­(2,6-di­amino­pyridinium) tetra­chlorido­cobaltate(II)

The crystal structure of the title mol­ecular salt features N—H⋯Cl and C—H⋯Cl hydrogen bonds and π–π inter­actions; Hirshfeld surface analysis and fingerprint plots are reported.

Crystal structure and Hirshfeld surface analysis of 3-cyano­phenyl­boronic acid

In the title boronic acid derivative, the mean plane of the –B(OH)₂ group is twisted by 21.28 (6)° relative to the cyano­phenyl ring mean plane. In the crystal, mol­ecules are linked by O—H⋯O and O—H⋯N hydrogen bonds, forming chains propagating along [101].

Crystal structure of diaphorin methanol monosolvate isolated from Diaphorina citri Kuwayama, the insect vector of citrus greening disease

`Candidatus Profftella armatura' a bacterial endosymbiont of D. citri, biosynthesizes diaphorin, which is a hybrid polyketide–nonribosomal peptide comprising two highly substituted tetra­hydro­pyran rings joined by an N-acyl aminal bridge. The relative configurations of three out of its nine stereogenic centers, which could not be determined by NMR, were assigned based on the crystal structure.

Crystal structure of aqua­chlorido­(nitrato-κ²O,O′)[1-(pyridin-2-yl-κN)-2-(pyridin-2-yl­methyl­idene-κN)hydrazine-κN²]manganase(II)

The asymmetric unit comprises a discrete mol­ecule in which the cation Mn^II is hepta­coordinated. The environment around the cation is an almost perfect penta­gonal bipyramid. In the crystal, extensive hydrogen bonding leads to a three-dimensional framework.

Spontaneous resolution and crystal structure of (2S)-2-(3-nitro­phen­yl)-3-phenyl-2,3,5,6-tetra­hydro-4H-1,3-thia­zin-4-one; crystal structure of rac-2-(4-nitro­phen­yl)-3-phenyl-2,3,5,6-tetra­hydro-4H-1,3-thia­zin-4-one

One of the racemic title isomers crystallized in a centrosymmetric space group and the other spontaneously resolved into enanti­omers.

Crystal structure of 2-oxopyrrolidin-3-yl 4-(2-phenyl­diazen-1-yl)benzoate

The crystal preparation and structure of a cyclic derivative of γ-amino­butyric acid, GABA, is reported.

Crystal structure of [2,13-bis­(acetamido)-5,16-di­methyl-2,6,13,17-tetra­aza­tri­cyclo­[16.4.0.0^7,12]do­cosane-κ⁴N]silver(II) dinitrate from synchrotron X-ray data

The title compound, [Ag(C₂₄H₄₆N₆O₂)](NO₃)₂, has a square-planar geometry with the nitrate anions on general sites. The macrocycle adopts the trans-III conformation. The crystal packing is stabilized by hydrogen-bonding inter­actions among the N–H groups of the macrocycle and its actetamide substituents, with the O atoms of the nitrate anions and of an acetamide group as the acceptor atoms.

Crystal structure of (20S)-21-[4-(2-hy­droxy­propan-2-yl)-1H-1,2,3-triazol-4-yl]-20-(4-methyl­pent­yl)-5-pregnen-3β-ol with an unknown solvate

In the title analogue of cholesterol, a new chain including an inter­mediate triazole and a tertiary hydroxyl group in the terminal position has been added at position 20, inducing a change in its stereochemistry.

Crystal structure of (2-{[(8-aminona­phthalen-1-yl)imino]­meth­yl}-4,6-di-tert-butyl­phenolato-κ³N,N′,O)bromido­nickel(II)

The coordination environment of the Ni^II atom is slightly distorted square planar, whereas the appearance of the whole mol­ecule is twisted.

Naloxegol hydrogen oxalate displaying a hydrogen-bonded layer structure

Nodes representing hydrogen-bonded naloxegol and hemioxalate units form a 3,5-connected net which has the 3,5 L50 topology.

Crystal structures and anti­oxidant capacity of (E)-5-benz­yloxy-2-{[(4-chloro­phen­yl)imino]­meth­yl}phenol and (E)-5-benz­yloxy-2-({[2-(1H-indol-3-yl)eth­yl]iminium­yl}meth­yl)phenolate

The title Schiff base compounds, (I) and (II), were synthesized via the condensation reaction of 2-amino-4-chloro­phenol for (I), and 2-(2,3-di­hydro-1H-indol-3-yl)ethan-1-amine for (II), with 4-benz­yloxy-2-hy­droxy­benzaldehyde. In both compounds, there is an intra­molecular hydrogen bond forming an S(6) ring motif; an O—H⋯O hydrogen bond in (I), but a charge-assisted N⁺—H⋯O⁻ hydrogen bond in (II).

Crystal structures of two new 3-(2-chloro­eth­yl)-r(2),c(6)-di­arylpiperidin-4-ones

The syntheses and crystal structures of 3-(2-chloro­eth­yl)-r-2,c-6-di­phenyl­piperidin-4-one C₁₉H₂₀ClNO and 3-(2-chloro­eth­yl)-r-2,c-6- bis­(p-fluoro­phen­yl)piperidin-4-one C₁₉H₁₈ClF₂NO are described.

Synthesis, crystal structure and catalytic activity in reductive amination of di­chlorido­(η⁶-p-cymene)(2′-di­cyclo­hexyl­phosphanyl-2,6-di­meth­oxy­biphenyl-κP)ruthenium(II)

The synthesis, crystal structure and catalytic activity in reductive amination reactions of a new ruthenium complex are described.

(E)-1,3-Bis(anthracen-9-yl)prop-2-en-1-one: crystal structure and DFT study

In the crystal, mol­ecules are connected into chains along [100] via weak C—H⋯π inter­actions. The observed band gap of 3.03 eV is in excellent agreement with that (3.07 eV) calculated using density functional theory (DFT) at the B3LYP/6–311++G(d,p) level. The Hirshfeld surface analysis indicates a high percentage of C⋯H/H⋯C (41.2%) contacts in the crystal.

Synthesis and crystal structures of 2-bromo-1,3-di­methyl­imidazolium iodides

Short C—Br⋯I inter­actions and C—H⋯I hydrogen bonds are observed in the title compounds.

Crystal structure of bis­(diiso­propyl­ammonium) cis-di­iodido­bis­(oxolato-κ²O¹,O²)stannate(IV)

The packing of the title mol­ecular salt features N—H⋯O and bifurcated N—H⋯(O,O) hydrogen bonds, which generate [10-1] chains.

Effect of counter-ion on packing and crystal density of 5,5′-(3,3′-bi[1,2,4-oxa­diazole]-5,5′-di­yl)bis­(1H-tetra­zol-1-olate) with five different cations

In energetic materials, the crystal density is an important parameter that affects the performance of the material. When making ionic energetic materials, the choice of counter-ion can have detrimental or beneficial effects on the packing, and therefore the density, of the resulting energetic crystal. Presented herein are a series of five ionic energetic crystals, all containing the 5,5′-(3,3′-bi[1,2,4-oxa­diazole]-5,5′-di­yl)bis­(1H-tetra­zol-1-olate) dianion.

Crystal structure of calcium perchlorate anhydrate, Ca(ClO₄)₂, from laboratory powder X-ray diffraction data

The crystal structure of anhydrous Ca(ClO₄)₂ crystallizes isotypically with Ca(AlD₄)₂.

Crystal structure of De­hydro­dieugenol B methyl ether, a neolignan from Nectandra leucantha Nees and Mart (Lauraceae)

In the title compound,the aromatic rings lie almost perpendicular to each other and the allyl side chains show similar configurations. In the crystal, mol­ecules are connected by two C—H⋯O hydrogen bonds, forming undulating layers lying parallel to the bc plane.

Crystal structures of 5,12-di­methyl-1,4,8,11-tetra­aza­cyclo­tetra­decane cobalt(III) mono-phenyl­acetyl­ide and bis-phenyl­acetyl­ide

The crystal structures presented herein consist of two positively charged Co^III(DMC) acetyl­ide complexes that take on a pseudo-octa­hedral symmetry and can be synthesized under weak-base conditions.

2-Oxo-2H-chromen-7-yl 4-tert-butyl­benzoate

The structure of a coumarin ester is reported and compared with the results of a quantum chemical calculation. In the crystal, inter­molecular C—H⋯O contacts generate an infinite C(6) chain along the b axis. C=O⋯π and π–π stacking inter­actions also occur. Hirshfeld surface analysis was used to confirm and qu­antify the supra­molecular inter­actions.

Crystal structures of two isotypic lanthanide(III) complexes: tri­aqua­[2,6-di­acetyl­pyridine bis­(benzoyl­hydrazone)]methano­llanthanide(III) trichloride methanol disolvates (Ln^III = Tb and Dy)

Two isotypic complexes of Tb^III and Dy^III with the ligand 2,6-di­acetyl­pyridine bis­(benzoyl­hydrazone) have been synthesized and structurally characterized.

Tris[2,2,6,6-tetra­methyl-8-(tri­methyl­sil­yl)benzo[1,2-d;4,5-d′]bis­(1,3-di­thiol)-4-yl]methanol di­ethyl ether monosolvate

The title compound is a precursor of a stable tri­aryl­methyl radical used in EPR-spectroscopy. It's structure features a propeller-like conformation of the phenyl rings and a sterically crowded geometry at the central carbon.

Crystal structure and catalytic activity of tetra­kis­(μ₂-ethyl 2,6-di-tert-butyl-4-methyl­phenyl phos­phato-κ²O:O′)bis­(ethyl 2,6-di-tert-butyl-4-methyl­phenyl phosphato-κ²O,O′)dilutetium n-heptane disolvate

The title complex {Lu₂[(2,6-^tBu₂-4-MeC₆H₂-O)(EtO)PO₂]₆}·2(n-hepta­ne) contains the binuclear [Lu₂(μ-OPO)₄] core and the phosphate ligands display κ²O,O′ terminal and μ₂-κ¹O:κ¹O′ bridging coordination modes. It demonstrates good catalytic activity in acrylo­nitrile polymerization.

Crystal structure of 2,3-bis­(4-methyl­phen­yl)benzo[g]quinoxaline

The synthesis and crystal structure of 2,3-di-p-tolyl­benzo[g]quinoxaline, a potential ligand for OLED Ir^III complexes, are reported.

Cs[Tf₂N]: a second polymorph with a layered structure

The structure of the title ionic liquid is layered, with caesium and oxygen atoms forming the center of the layers and fluorine atoms forming the surface of the layers.

Crystal structure of (−)-(5R,7R,8S,9R,10S)-8-methyl-7-[(5R)-3-methyl-2-oxooxolan-3-en-5-yl]-1-aza-6-oxatri­cyclo­[8.3.0.0^5,9]tridecan-13-one monohydrate

The title compound is an epimer of natural tetra­cyclic isosaxorumamide. The di­hydro­furan­one, oxolane, azepane and pyrrolidine rings adopt planar, twist, twist-chair and envelope forms, respectively. In the crystal, O—H⋯O hydrogen bonds connect the water and main mol­ecules into a tape structure, which is further expanded into a three-dimensional network by C—H⋯O inter­actions.

Crystal water as the mol­ecular glue for obtaining different co-crystal ratios: the case of gallic acid tris-caffeine hexa­hydrate

This co-crystal structure consists of three caffeine mol­ecules and one gallic acid mol­ecule as well as six hydrate water mol­ecules per formula unit. It can be described as being composed of two types of mol­ecular layers connected via hydrogen-bonding inter­actions to solvent water. The two layers stack in an alternate manner between layers consisting solely of caffeine mol­ecules and layers of caffeine and gallic acid mol­ecules.

Crystal structure of 3-[2-(1,3-thia­zol-2-yl)diazen-1-yl]pyridine-2,6-di­amine monohydrate

The organic mol­ecule in the title hydrate shows an E configuration with respect to the azo functionality.

Synthesis and crystallographic characterization of [2,2-bis­(η⁵-penta­methyl­cyclo­penta­dien­yl)-3,4-bis­(tri­methyl­sil­yl)-2-zircona­furan-5-one-κO⁵]triisobutyl­aluminium

The crystal structure is reported of a zwitterionic zirconocene complex containing a furan­one unit, namely [2,2-bis­(η⁵-penta­methyl­cyclo­penta­dien­yl)-3,4-bis­(tri­methyl­sil­yl)-2-zircona­furan-5-one-κO⁵]triiso­butyl­aluminium, in which the exocyclic carbonyl oxygen is coordinated to the aluminium atom of an Al(i-Bu)₃ group.