Tri­methyl­pyrazole: a simple heterocycle reflecting Kitaigorodskii's packing principle

The title compound represents a textbook example for the arrangement of small mol­ecules and space-group symmetry: in space group Pnma the mirror planes should be occupied to ensure efficient space filling.

Crystal structure of Rb₆[B₁₂O₁₈(OH)₆]·2H₂O

The solvothermal reaction of H₃BO₃, sodium tert-butoxide, Rb₂CO₃ and pyridine led to a new alkaline metal borate hexa­rubidium hexa­hydroxy­dodeca­borate dihydrate. Its structure contains a large cyclic dodeca­oxoboron cluster, [B₁₂O₁₈(OH)₆]⁶⁻, formed by six {B₃O₃} rings. In the crystal, O—H⋯O hydrogen bonds between the components lead to the formation of a three-dimensional supra­molecular framework.

Crystal structure of catena-poly[[[bis­(1-benzyl­imidazole-κN)copper(II)]-μ-sulfato-κ²O:O′-[tetra­kis­(1-benzyl­imidazole-κN)copper(II)]-μ-sulfato-κ²O:O′] N,N-di­methyl­formamide disolvate dihydrate]

The crystal structure of the title compound comprises polymeric chains formed by two independent copper(II) polyhedra, [CuN₂O₂] and [CuN₄O₂], which are linked by sulfate anions and stabilized by extended hydrogen-bonding, C—H⋯π and π–π inter­actions.

Crystal structure, PIXEL calculations of inter­molecular inter­action energies and solid-state characterization of the herbicide isoxaflutole

The packing of isoxaflutole mol­ecules can be rationalized in terms of a hierarchy of inter­action energies within columnar and layer arrangements, in each case dominated by the dispersion energy term.

Synthesis and crystal structure of topiramate azido­sulfate at 90 K and 298 K

The synthesis, crystal structure, absolute configuration, spectroscopic and spectrometric details of topiramate azido­sulfate, a precursor to the anti-convulsant drug topiramate, are presented.

Crystal structure and Hirshfeld surface analysis of 3-({4-[(4-cyano­phen­oxy)carbon­yl]phen­oxy}carbon­yl)phenyl 4-(benz­yloxy)-3-chloro­benzoate

The title compound is a non-liquid crystal with a bent-shaped mol­ecule in which adjacent aromatic rings are close to perpendicular to each other.

Syntheses and crystal structures of the ethanol, aceto­nitrile and di­ethyl ether Werner clathrates bis­(iso­thio­cyanato-κN)tetra­kis­(3-methyl­pyridine-κN)nickel(II)

The crystal structures of the title compounds consist of discrete octa­hedral complexes that are arranged in such a way that cavities are formed in which the solvate mol­ecules are located.

Synthesis, crystal structure and Hirshfeld surface analysis of (1H-benzimidazol-2-yl)(morpholin-4-yl)methane­thione

In the crystal of the title compound, mol­ecules are linked by N—H⋯N hydrogen bonds into chains running parallel to the c axis.

Crystal structure of MgK_0.5[B₆O₁₀](OH)_0.5·0.5H₂O, poly[dimagnesium potassium bis­(hexa­borate) hy­droxide monohydrate]

The solvothermal reaction of H₃BO₃, KCF₃SO₃, Mg(CF₃SO₃)₂ and pyridine led to a new alkali- and alkaline-earth-metal borate. Its structure features an intricate three-dimensional framework built from [B₆O₁₃]⁸⁻ clusters, thus resulting in a six-connected achiral net with high symmetry.

Synthesis and crystal structure of 3-phenyl-1,4,2-di­thia­zole-5-thione

The first crystal structure is reported of a mol­ecule containing the 1,4,2-di­thia­zole-5-thione heterocycle. The packing features aromatic π–π stacking, weak C—H⋯S inter­actions and short S⋯S inter­actions.

Syntheses and crystal structures of benzyl N′-[(E)-2-hydroxybenzyl­idene]hydrazine­carboxylate and benzyl N′-[(E)-5-bromo-2-hydroxybenzyl­idene]hydrazine­carboxylate

The syntheses and low-temperature (90 K) crystal structures of benzyl N′-[(E)-2-hydroxybenzylidene]hydrazinecarboxylate and benzyl N′-[(E)-5-bromo-2-hydroxybenzylidene]hydrazinecarboxylate are presented.

The structures of eleven (4-phen­yl)piperazinium salts containing organic anions

Eleven (4-phen­yl)piperazinium salts containing organic anions have been prepared and structurally characterized.

Synthesis and crystal structures of 1-benzoyl-4-(4-nitro­phen­yl)piperazine and 1-(4-bromo­benzo­yl)-4-phenyl­piperazine at 90 K

The syntheses and low-temperature (90 K) crystal structures of 1-benzoyl-4-(4-nitro­phen­yl)piperazine and 1-(4-bromo­benzo­yl)phenyl­piperazine are presented.

The methanol and ethanol solvates of 4-glutarato-N,N-diiso­propyl­tryptamine

The structures of two solvates of the zwitterionic prodrug of the psychedelic 4-HO-DiPT are reported.

Crystal structure and Hirshfeld surface analysis of N-{[diphen­yl(vin­yl)sil­yl]meth­yl}-2-methyl­propan-2-ammonium chloride

In the title hydro­chloride salt, the cation shows an unusually long Si—C bond length. In the crystal, the cations and anions are linked by N—H⋯Cl hydrogen bonds to generate [001] chains.

Crystal structure of chlorido­[diphen­yl(thio­phen-2-yl)phosphine-κP]gold(I)

The crystal structure of the title gold(I) complex is described. The geometry around the gold atom is nearly linear, and the phospho­rus atom of the ligand adopts a slightly distorted tetra­hedral geometry. The structure features extensive disorder of the thienyl and phenyl groups with the thienyl substituent disordered over all three possible positions. Mol­ecules of the title compound are held together in the solid state via a variety of inter­molecular C—H⋯π inter­actions.

Inter­molecular hydrogen bonding in N-methyl-N′-(pyridin-2-yl)benzene-1,2-di­amine

Unexpected dual inter­molecular hydrogen bonding has been observed in a class of N-aryl-substituted ortho-phenyl­ene di­amine compounds. Initially detected in solution by the observation of unexplained signals in the ¹H NMR spectrum, it was further corroborated by two-dimensional COSY NMR spectroscopy and solid-state X-ray crystallography data.

Crystal structure of the monoglycidyl ether of isoeugenol

The crystal structure of the trans isomer of monoglycidyl ether of iso-eugenol [GE-isoEu; systematic name 2-({2-meth­oxy-4-[(E)-1-propen-1-yl]phen­oxy}meth­yl)oxirane] was determined. From a supra­molecular point of view, mol­ecules of GE-isoEu are stacked through offset π-stacking inter­actions involving the aromatic rings.

Synthesis and structure of clozapine N-oxide hemi(hydro­chloride): an infinite hydrogen-bonded poly[n]catenane

The recrystallization of clozapine N-oxide hydro­chloride from a range of solvents leads to the loss of half an equivalent of HCl and the formation of single crystals of a hydrogen-bond-linked poly[n]catenane of clozapine N-oxide hemi­hydro­chloride.

Crystal structure of 2,5-di­hydroxy­terephthalic acid from powder diffraction data

The crystal structure of anhydrous 2,5-dhy­droxy­terephthalic acid, C₈H₆O₆, was solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques.

Structures of dicobalt and dinickel 4,4′-bi­phenyldi­carboxyl­ate di­hydroxide, M₂(O₂CC₆H₄C₆H₄CO₂)(OH)₂, M = Co and Ni, and di­ammonium 4,4′-bi­phenyldi­carboxyl­ate from powder diffraction data

The triclinic structures of dicobalt and dinickel 4,4′-bi­phenyldi­carboxyl­ate di­hydroxide, M₂(O₂CC₆H₄C₆H₄CO₂)(OH)₂ were established using laboratory X-ray powder diffraction data. These structures, as well as that of Mn₂(O₂CC₆H₄C₆H₄CO₂)(OH)₂, were optimized using density functional techniques. The structure of di­ammonium 4,4′-bi­phenyldi­carboxyl­ate was also solved using laboratory powder data.

Synthesis, crystal structure and Hirshfeld surface analysis of tert-butyl N-acetyl­carbamate

The title compound, tert-butyl acetyl­carbamate, was synthesized by a green method using natural phosphate as a catalyst. The crystal packing shows pairs of mol­ecules forming dimers. These pairs generate centrosymmetric rings with (8) motifs linked by a double N—H⋯O=C hydrogen bond. Hirshfeld surface analysis indicates that the major contributions to the crystal packing are from H⋯H (42.6%) and O⋯H (26.7%) contacts.

Crystal structure of ethyl 4-[(4-methyl­benz­yl)­oxy]benzoate

Three mol­ecules of the title compound are present in the asymmetric unit, exhibiting different conformations relative to the eth­oxy group.

Crystal structure of bis­{4-[(4-methyl­benz­yl)­oxy]-N′-(4-methyl­benzyl­idene)benzohydrazidato}nickel(II)

In the title compound, the mononuclear nickel(II) complex exhibits point group symmetry .