Crystal structure and Hirshfeld surface analysis of the methanol solvate of sclareol, a labdane-type diterpenoid

The key inter­actions in the extended structure of the title solvate are O—H⋯O hydrogen bonds, which generate [010] chains.

Crystal structure of 2-methyl-1,2,3,4-tetra­hydro­iso­quinoline trihydrate

The crystal structure of the title heterocyclic amine was determined in the presence of water. The compound co-crystallizes with three water mol­ecules in the asymmetric unit, which leads to the formation of hydrogen bonding in the crystal.

Crystal structure of the mixed methanol and ethanol solvate of bis­{3,4,5-trimeth­oxy-N′-[1-(pyridin-2-yl)ethyl­idene]benzohydrazidato}zinc(II)

The title compound belongs to the class of neutral pyridine aroylhydrazone complexes. In the crystal, π–π stacking leads to dimerization of the complex mol­ecules, which, in turn, are connected by weak C⋯O and C⋯C inter­actions, thus giving rise to a supra­molecular layered architecture.

Crystal structure of imidazo[1,5-a]pyridinium-based hybrid salt (C₁₃H₁₂N₃)₂[MnCl₄]

The replacement of Zn^II with Mn^II ions in the hybrid structure, which also changed the space group from ortho­rhom­bic Pbca with Z = 8 to monoclinic P2₁/c with Z = 4, quenched the fluorescence emission of the hybrid material.

Crystal structure of a nickel compound comprising two nickel(II) complexes with different ligand environments: [Ni(tren)(H₂O)₂][Ni(H₂O)₆](SO₄)₂

The title compound, [Ni(tren)(H₂O)₂][Ni(H₂O)₆](SO₄)₂, consists of two octa­hedral nickel complexes within the same unit cell. It co-precipitates with the starting material, [Ni(H₂O)₆](SO₄). The crystals of the title compound are purple, different from the [Ni(H₂O)₆](SO₄) crystals, which are turquoise.

Bulky 2,6-disubstituted aryl siloxanes and a disilanamine

High steric constraints lead to inter­locking tri­methyl­silyl and tertbutyl (or isoprop­yl) substituents in the structures of three silyl-protected phenol and anilene reagents. The two di-tert-butyl compounds are distorted from planarity to mild boat conformations but the diiso­propyl­anilene remains rigorously planar.

Crystal structure of 1,4,8,11-tetra­methyl-1,4,8,11-tetra­azonia­cyclo­tetra­decane bis­(perchlorate) dichloride from synchrotron X-ray data

In the title salt, [C₁₄H₃₆N₄]⁴⁺·2ClO₄⁻·2Cl⁻, the macrocyclic cations lie about an inversion center. In the crystal, N–H⋯Cl, C–H⋯Cl and C–H⋯O hydrogen bonds connect the cations and anions, forming a three-dimensional network.

Crystal structure of poly[(μ₃-4-amino-1,2,5-oxa­diazole-3-hydroxamato)thallium(I)]

The thallium(I) atom in the polymeric title compound is bonded to four O atoms, with the lone pair electrons stereochemically active.

Syntheses and crystal structures of a new pyrazine dicarboxamide ligand, N²,N³-bis­(quinolin-8-yl)pyrazine-2,3-dicarboxamide, and of a copper perchlorate binuclear complex

On reaction of the new pyrazine dicarboxamide ligand, N²,N³-bis­(quinolin-8-yl)pyrazine-2,3-dicarboxamide, with Cu(ClO₄)₂ in aceto­nitrile a binuclear copper complex was formed. Both copper atoms are CuN₅ coordinate, and while one copper atom has a perfect square-pyramidal coordination sphere the other has a distorted shape.

Crystal structures and comparisons of huntite aluminum borates REAl₃(BO₃)₄ (RE = Tb, Dy and Ho)

Three huntite-type aluminoborates of stoichiometry REAl₃(BO₃)₄ (RE = Tb, Dy and Ho) were synthesized by slow cooling within a K₂Mo₃O₁₀ flux with spontaneous crystallization. The synthesized borates are isostructural to the huntite [CaMg(CO₃)₄] structure and crystallized within the trigonal R32 space group.

Crystal structure, Hirshfeld surface analysis and DFT studies of 1,3-bis­[2-meth­oxy-4-(prop-2-en-1-yl)phen­oxy]propane

Two different mol­ecules with point group symmetry 2 are present in the crystal structure of the title compound. Each independent mol­ecule forms chains parallel to the b axis with its symmetry-related counterparts through C—H⋯π(ring) inter­actions.

Crystal structure of a two-dimensional metal–organic framework assembled from lithium(I) and γ-cyclo­dextrin

The first metal–organic framework (MOF) formed from lithium(I) and γ-cyclo­dextrin is reported. The structure is characterized by an unusually low metal/ligand ratio.

Synthesis, crystal structure, and thermal properties of poly[aqua­(μ₅-2,5-di­carb­oxy­benzene-1,4-di­carboxyl­ato)strontium]

In the title polymer, the eightfold-coordinated Sr^II atoms are linked by bridging (H₂BTEC)^2– anions to generate a two-dimensional network Thermal analysis (TG–SDTA–MS) has been undertaken.

Conversion of di­aryl­chalcones into 4,5-di­hydro­pyrazole-1-carbo­thio­amides: mol­ecular and supra­molecular structures of two precursors and three products

1,3-Disubstituted chalcones have been converted into 3,5-disubstituted 4,5-di­hydro­pyrazole-1-carbo­thio­amides by reaction with thio­semicarbazide. Two isomorphous chalcone precursors form hydrogen-bonded sheets, while in two isomorphous reduced pyrazole products, hydrogen-bonded chains of rings are formed: in a third product, the mol­ecules are linked into complex sheets.

Synthesis and crystal structure of NaCuIn(PO₄)₂

In the crystal, edge-sharing [CuO₅] trigonal bipyramids form dimers that are linked to PO₄ tetra­hedra via a common edge. The obtained [Cu₂P₂O₁₂] units are inter­connected through vertices to form sheets that are sandwiched between undulating layers resulting from the junction of PO₄ tetra­hedra and [InO₆] octa­hedra. The two types of layers are alternately stacked along [101] and are joined into a three-dimensional framework through vertex- and edge-sharing, leaving channels parallel to the stacking direction in which the Na⁺ ions are located.

Crystal structure, Hirshfeld surface analysis and inter­action energy and DFT studies of 1-(1,3-benzo­thia­zol-2-yl)-3-(2-hy­droxy­eth­yl)imidazolidin-2-one

The title mol­ecule is only a few degrees out of planarity except for the 2-hy­droxy­ethyl substituent. In the crystal, O—H⋯N hydrogen bonds form stepped chains along the c-axis direction, which are formed into layers parallel to the bc plane by weak C—H⋯O and C—H⋯π (ring) inter­actions. Completion of the overall layer structure occurs through weak C—H⋯O, C—H⋯π (ring) and head-to-tail slipped π-stacking inter­actions.

Crystal structure, Hirshfeld surface analysis and DFT studies of 1-[r-2,c-6-di­phenyl-t-3-(propan-2-yl)piperidin-1-yl]ethan-1-one

The dihedral angles between the mean plane of the piperidine ring, which adopts a chair conformation, and the phenyl rings are 89.72 (8) and 48.32 (8)°. In the crystal, mol­ecules are linked into chains along the b-axis direction by C—H⋯O hydrogen bonds.

Crystal structure, characterization and Hirshfeld analysis of bis­{(E)-1-[(2,4,6-tri­bromo­phen­yl)diazen­yl]naphthalen-2-olato}copper(II) di­methyl sulfoxide monosolvate

In the title Cu^II complex, a newly synthesized dye, the metal atom is coordinated by two N atoms and two O atoms from two bidentate (E)-1-[(2,4,6-tri­bromo­phen­yl)diazen­yl]naphthalen-2-olate ligands.

Structural, Hirshfeld and DFT studies of conjugated D–π–A carbazole chalcone crystal

The title conjugated carbazole chalcone compound, synthesized using a Claisen–Schmidt condensation reaction, adopts an s-cis conformation with respect to the ethyl­enic double bonds (C=O and C=C).

Phospho­rescent mono- and diiridium(III) complexes cyclo­metalated by fluorenyl- or phenyl-pyridino ligands with bulky substituents, as prospective OLED dopants

The structures of four phospho­rescent monoiridium and chloro-, cyanato- or oxamidato-bridged diiridium complexes with a potential for OLED applications are described.

Crystal structure of (R)-5-[(R)-3-(4-chloro­phen­yl)-5-methyl-4,5-di­hydro­isoxazol-5-yl]-2-methyl­cyclo­hex-2-enone

The title compound is a pure diastereoisomer built up from a central five-membered di­hydro­isoxazole ring substituted in the 3 and 5 positions by a p-chloro­phenyl group and a cyclo­hex-2-enone ring. The cyclo­hex-2-one and the isoxazoline rings both exhibit an envelope conformation. The crystal packing features C—H⋯O, C—H⋯N and C—H⋯π inter­actions.

Crystal structures and Hirshfeld surface analyses of two new tetra­kis-substituted pyrazines and a degredation product

The crystal structures of two new tetra­kis-substituted pyrazine compounds, 1,1′,1′′,1′′′-(pyrazine-2,3,5,6-tetra­yl)tetra­kis­(N,N-di­methyl­methanamine) and N,N′,N′′,N′′′-[pyrazine-2,3,5,6tetra­yltetra­kis­(methyl­ene)]tetra­kis­(N-methyl­aniline), and a degredation product, N,N′-[(6-phenyl-6,7-di­hydro-5H-pyrrolo­[3,4-b]pyrazine-2,3-di­yl)bis­(methyl­ene)]bis­(N-methyl­aniline), are described and have been analysed by Hirshfeld surface analysis.

The crystal structures and Hirshfeld surface analyses of a cadmium(II) and a zinc(II) mononuclear complex of the new tetra­kis-substituted pyrazine ligand N,N′,N′′,N′′′-[pyrazine-2,3,5,6-tetra­yltetra­kis­(methyl­ene)]tetra­kis­(N-methyl­aniline)

In the cadmium(II) and zinc(II) complexes of the tetra­kis-substituted pyrazine ligand, N,N′,N′′,N′′′-[pyrazine-2,3,5,6-tetra­yltetra­kis­(methyl­ene)]tetra­kis­(N-methyl­aniline), the ligand coordinates in a mono-tridentate fashion, and both metal atoms have fivefold coordination spheres with distorted shapes.

Whole-mol­ecule disorder of the Schiff base compound 4-chloro-N-(4-nitro­benzyl­idene)aniline: crystal structure and Hirshfeld surface analysis

In the solid state the title compound shows full-mol­ecule disorder (occupancy ratio 0.65: 0.35), generated by a twofold rotation about the shorter axis of the mol­ecule.

A binuclear Cu^II/Ca^II thio­cyanate complex with a Schiff base ligand derived from o-vanillin and ammonia

A new title heterometallic Cu/Ca complex, [Cu(C₈H₈NO₂)₂Ca(NCS)₂(H₂O)], with a Schiff base ligand derived from o-vanillin and ammonia has been synthesized by a facile one-pot reaction under ambient conditions. In the crystal, O—H⋯S hydrogen bonds between the coordinating water mol­ecules and thio­cyanate groups form a supra­molecular chain with a zigzag-shaped calcium skeleton.

Crystal structure and Hirshfeld surface analysis of (E)-3-(benzyl­idene­amino)-5-phenyl­thia­zolidin-2-iminium bromide

In the crystal, the cations and anions of the title salt are linked via N—H⋯Br hydrogen bonds. In the ¹H NMR spectra of this compound, the NH iminium protons were observed at δ 10.35 p.p.m., which confirms the strong charge-assisted hydrogen bonding (CAHB) in the =HN⁺—H⋯Br⁻ synthon.

Polymorphism of 2-(5-benzyl-6-oxo-3-phenyl-1,6-di­hydro­pyridazin-1-yl)acetic acid with two monoclinic modifications: crystal structures and Hirshfeld surface analyses

The mol­ecules of the two title polymorphs mainly differ in the orientation of the carb­oxy­lic OH group that results in different packing features.

Structural and luminescent properties of co-crystals of tetra­iodo­ethyl­ene with two aza­phenanthrenes

Two new co-crystals of tetra­iodo­ethyl­ene with two aza­phenanthrenes were successfully synthesized. In the crystals, C—I⋯π and C—I⋯N halogen bonds link the mol­ecules. A study of their luminescence properties indicates that co-crystals 1 and 2 exhibit distinctly different luminescence in the solid state at room temperature.

Crystal structure analysis of ethyl 3-(4-chloro­phen­yl)-1,6-di­methyl-4-methyl­sulfanyl-1H-pyrazolo[3,4-b]pyridine-5-carboxyl­ate

In the title compound, the dihedral angle between the fused pyrazole and pyridine rings is 3.81 (9)°. The benzene ring forms dihedral angles of 35.08 (10) and 36.26 (9)° with the pyrazole and pyridine rings, respectively. In the crystal, weak C—H⋯O hydrogen bonds connect mol­ecules along [100].

Syntheses and crystal structures of the one-dimensional coordination polymers formed by [Ni(cyclam)]²⁺ cations and 1,3-bis­(3-carb­oxy­prop­yl)tetra­methyl­disiloxane anions in different degrees of deprotonation

The title coordination polymers show different degrees of deprotonation of the disiloxane-di­carboxyl­ate bridging ligands: both contain tetra­gonally distorted trans-NiN₄O₂ octa­hedra.

Crystal structure of 1-[(4-methylbenzene)sulfonyl]pyrrolidine

The crystal structure of a pyrrolidine-substituted p-toluene­sulfonamide is described. The crystal structure features both intra- and inter­molecular C—H⋯O hydrogen bonds, as well as inter­molecular C—H⋯π and π–π inter­actions, leading to the formation of sheets parallel to the ac plane.

Synthesis and crystal structure of (1,4,7,10-tetra­aza­cyclo­dodecane-κ⁴N)(tetra­sulfido-κ²S¹,S⁴)manganese(II)

In the crystal structure of the title compound, the Mn^II cations are sixfold coordinated by four N atoms of a cyclen ligand and two terminal S atoms of an [S₄]²⁻ anion into discrete complexes that are connected via inter­molecular N—H⋯S hydrogen bonding into a three-dimensional network.

Crystal structure and Hirshfeld surface analysis of 4-allyl-2-meth­oxy-6-nitro­phenol

The crystal structure of 4-allyl-2-meth­oxy-6-nitro­phenol, which crystallizes in the centrosymmetric space group P with three independent mol­ecules in the asymmetric unit, is reported along with the Hirshfeld surface analysis.

2,2′-Di­methyl-7,7′-(methyl­enedi­imino)di-1,8-naphthyridin-1-ium bis­(perchlorate). Erratum

Erratum to Acta Cryst. (2008), E64, o1702.