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Journal logoIUCrDATA
ISSN: 2414-3146

July 2023 issue

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Cover illustration: Pillar[n]arenes are characterized by guest encapsulation and mol­ecular recognition properties, which are due to their pillar-shaped structures, nano-sized cavities and availability of multiple rim sites for substitutions, and which makes them useful functional materials for several applications in materials chemistry, nanotechnology and biomimmetic systems. Appropriate derivatization of pillararene macrocycles can be achieved by selective functionalization of pillararene rims. Selective derivatization of pillarene rims enables self-assembly of these macromolecules to form supra­molecular polymers or make them capable of inter­acting with flexible binding sites, for example proteins. The suitably functionalized pillarenenes could conjugate with other functional units such as drug moieties or photosensitizing agents and might generate potentially useful functional materials for a variety of applications such as drug delivery, light harvesting systems, sensors, detection and separation. In the 1:1 inclusion complex 1-[1,4-bis(but-3-en-1-yl­oxy)]-2,3,4,5-(1,4-dimeth­oxy)pillar[5]arene–1,4-di­bromo­butane, both the host and guest are completed by crystallographic twofold symmetry (one carbon atom of the host lies on the rotation axis). The penta­gonal-shaped macrocycle has a pair of butene­oxy substituents on one of its faces and one mol­ecule of 1,4-di­bromo­butane is encapsulated within the cavity of the pillararene. All of the H atoms of the guest mol­ecule are capable of engaging in non-bonding inter­actions with pillararene ring, either by C—H⋯O or C—H⋯π inter­actions. In addition, the pillararene macrocycle is able to connect with the bromine atoms of the di­bromo­butane by C—H⋯Br inter­actions. See: Vinodh & Al-Azemi [IUCrData (2023). 8, x230588].

inorganic compounds


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Ce2[Si2O7] was obtained in its H-type structure and crystallizes isotypically with H-La2[Si2O7].

metal-organic compounds


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The ionic title compound consists of a 2:1 ratio of the tetra­butyl­ammonium cation (1+) and the tetra­chlorido­manganate(II) anion (2–). The structure reported contains two di­chloro­methane solvent mol­ecules co-crystallized per anion.

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A divalent copper three-dimensional self-penetrated coordination polymer with rob topology, {[Cu2(3-(2-carb­oxy­phen­yl)propionate)2(ethyl­enedi­amine­(bis­(nicotinamide)] .5H2O}n, was structurally characterized by single-crystal X-ray diffraction.

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A divalent cobalt two-dimensional slab coordination polymer with cocrystallized species, {[Co(cmb)(H2O)].0.5(bpmp)·0.5H2O}n (where cmb is 4-(carboxyl­atometh­yl)benzoate and bpmp is 1,4-bis­(pyridin-4-ylmeth­yl)piperazine, was structurally characterized by single-crystal X-ray diffraction.

organic compounds


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The title compound, C12H15NO3, crystallizes with Z′ = 2 in space group Pca21 with the two independent mol­ecules having almost the same conformation, differing mostly at the end of the butanamide chain. A local inversion center near 1/8, 3/4, z relates the two mol­ecules, as is common for structures in this space group with Z′ = 2. The mol­ecule crystallizes as the keto tautomer, and the β-diketone moieties are twisted out of planarity, with O—C⋯C—O pseudo torsion angles of −74.4 (5) and −83.9 (5)°.

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The title compound exhibits I⋯π halogen bonding and π-stacking in its extended structure.

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In the title compound, both the host and guest are completed by crystallographic twofold symmetry (one carbon atom of the host lies on the rotation axis). The penta­gonal-shaped macrocycle has a pair of butene­oxy substituents on one of its faces and one mol­ecule of 1,4-di­bromo­butane is encapsulated within the cavity of the pillararene, forming a 1:1 inclusion complex.

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The title compound features carb­oxy­lic acid inversion dimers in its extended structure.

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High quality crystals of 4-(3-chloro­anilino)benzoic acid were grown in aceto­nitrile and its crystal structure was determined by single-crystal X-ray diffraction.

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Single crystals of 4-oxo-N-phenyl-1,4-di­hydro­pyridine-3-carboxamide were obtained by slow evaporation of a solution of the title compound in acetone. The crystal structure is sustained by hydrogen bonds between the NH and the carbonyl O function of the 4-oxo-1,4-di­hydro­pyridine ring of the mol­ecules, forming infinite chains along the b-axis direction.

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The title mol­ecule has a highly twisted conformation with the two aromatic rings being almost perpendicular to each other. Through mutual N—H⋯O hydrogen bonds, the mol­ecules form centrosymmetric lactam–lactam dimers in the crystal.

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The title compound was synthesized with 6-oxo-1,6-di­hydro­pyridine-3-carb­oxy­lic acid and 3-chloro-2-methyl­aniline as starting materials. The crystal packing is characterized by two types of N—H⋯O hydrogen bonds.

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Single crystals of 4-methyl-2-(o-tolyl­amino)­benzoic acid were obtained from slow evaporation of an acetone solution. The mol­ecule is highly twisted with a dihedral angle between the aromatic rings of 50.86 (5)°. In the crystal structure, the mol­ecules associate to form acid–acid dimers.

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The title compound crystallizes in the ortho­rhom­bic space group Pbca with eight formula units per unit cell. The N—H group forms an inter­molecular N—H⋯O hydrogen bond to the amide carbonyl O atom, generating chains.
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