Acta Cryst E
@actacryste.iucr.org
Acta Crystallographica Section E is a highly popular open-access structural communications journal published by the IUCr.
https://journals.iucr.org/e/
https://journals.iucr.org/e/
Hénaff et al.: A lanthanum coordination polymer with 3,6-dichlorophthalate and 2,4-dichloro-6-(ethoxycarbonyl)benzoate as ligands ##CrystalStructure##Lanthanum##Dichlorophthalate... ##IUCrhttps://journals.iucr.org/paper?S2056989025009508
A lanthanum coordination polymer with 3,6-dichlorophthalate and 2,4-dichloro-6-(ethoxycarbonyl)benzoate as ligands
A one-dimensional lanthanum coordination polymer based on 3,6-dichlorophthalate has been prepared by microwaves-assisted synthesis and structurally described.
journals.iucr.org
November 7, 2025 at 1:00 AM
Hénaff et al.: A lanthanum coordination polymer with 3,6-dichlorophthalate and 2,4-dichloro-6-(ethoxycarbonyl)benzoate as ligands ##CrystalStructure##Lanthanum##Dichlorophthalate... ##IUCrhttps://journals.iucr.org/paper?S2056989025009508
Hättasch et al.: Crystal structure and Hirshfeld surface analysis of lithium chloride and lithium bromide with dimethyl ether ligands ##CrystalStructure##LithiumChloride##LithiumBromide... ##IUCrhttps://journals.iucr.org/paper?S2056989025009119
Crystal structure and Hirshfeld surface analysis of lithium chloride and lithium bromide with dimethyl ether ligands
The lithium halide dimethyl ether (DME) adducts [Li2Cl2(DME)4] and [Li2Br2(DME)4] form dimeric units linked into layers by CH3⋯Cl tetrel bonds or CH3⋯CH3, CH3⋯O and CH3⋯Br contacts, illustrating the coordination ability of dimethyl ether and its role in directing supramolecular assembly.
journals.iucr.org
November 1, 2025 at 1:00 AM
Hättasch et al.: Crystal structure and Hirshfeld surface analysis of lithium chloride and lithium bromide with dimethyl ether ligands ##CrystalStructure##LithiumChloride##LithiumBromide... ##IUCrhttps://journals.iucr.org/paper?S2056989025009119
Matsushima et al.: Crystal structures of the silver iodide sulfates Ag3ISO4 and Ag4I2SO4 ##SilverIodideSulfate##IonicConductivity##AgAgInteraction... ##IUCrhttps://journals.iucr.org/paper?S2056989025008898
Crystal structures of the silver iodide sulfates Ag3ISO4 and Ag4I2SO4
The two compounds Ag3ISO4 and Ag4I2SO4, comprising Ag and I atoms and SO4 tetrahedra, exhibit characteristic silver arrangements, with Ag3ISO4 containing triangularly arranged Ag atoms in zigzag ladder chains along the a-axis direction and Ag4I2SO4 featuring discrete Ag4 clusters.
journals.iucr.org
November 1, 2025 at 1:00 AM
Matsushima et al.: Crystal structures of the silver iodide sulfates Ag3ISO4 and Ag4I2SO4 ##SilverIodideSulfate##IonicConductivity##AgAgInteraction... ##IUCrhttps://journals.iucr.org/paper?S2056989025008898
Akhmedova et al.: Crystal structure of 1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one ##CrystalStructure##MolecularStructure##Phenyl1HPyrazolo34DPyrimidin45HOne... ##IUCrhttps://journals.iucr.org/paper?S205698902500934X
Crystal structure of 1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
The phenyl ring forms a dihedral angle of 34.72 (6)° with the mean plane of the pyrazolo[3,4-d]pyrimidine ring system.
journals.iucr.org
October 29, 2025 at 1:00 AM
Akhmedova et al.: Crystal structure of 1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one ##CrystalStructure##MolecularStructure##Phenyl1HPyrazolo34DPyrimidin45HOne... ##IUCrhttps://journals.iucr.org/paper?S205698902500934X
Haleliuk et al.: Crystal structure and Hirshfeld surface analysis of 1,4-diazabicyclo[2.2.2]octanediium bis(tribromide) ##CrystalStructure##TribromideAnion##BrBrInteractions... ##IUCrhttps://journals.iucr.org/paper?S2056989025009065
Crystal structure and Hirshfeld surface analysis of 1,4-diazabicyclo[2.2.2]octanediium bis(tribromide)
The crystal structure of (C6H14N2)[Br3]2 contains diprotonated triethylenediaminium cations, the charge of which is compensated by [Br3]− anions. The crystal packing is stabilized by Br⋯Br contacts, forming two-dimensional layers, and by N—H⋯Br/C—H⋯Br interactions between cations and tribromide anions.
journals.iucr.org
October 29, 2025 at 1:00 AM
Haleliuk et al.: Crystal structure and Hirshfeld surface analysis of 1,4-diazabicyclo[2.2.2]octanediium bis(tribromide) ##CrystalStructure##TribromideAnion##BrBrInteractions... ##IUCrhttps://journals.iucr.org/paper?S2056989025009065
Kushwaha et al.: Syntheses and structures of two anthracene–benzoic acid derivatives as potential MOF linkers ##CrystalStructure##AnthraceneDerivatizedLigands... ##IUCrhttps://journals.iucr.org/paper?S2056989025008503
Syntheses and structures of two anthracene–benzoic acid derivatives as potential MOF linkers
In the title compounds, 2,2′-{[anthracene-9,10-diylbis(methylene)]bis(sulfanediyl)}dibenzoic acid dimethylacetamide tetrasolvate, C30H22O4S2·4C4H9NO 1 and 4,4′-{[anthracene-9,10-diylbis(methylene)]bis(oxy)}dibenzoic acid dimethylformamide disolvate, C30H22O6·2C3H7NO 2, the complete anthracene–benzoic acid molecule is generated by a crystallographic centre of symmetry. The dihedral angle between the anthracene ring system and the pendant ring is 71.43 (7) in 1 and 75.27 (12)° in 2. In the extended structures of both compounds, O—H⋯O hydrogen bonds link the main molecules into pairs of solvent molecules to generate trimers.
journals.iucr.org
October 29, 2025 at 1:00 AM
Kushwaha et al.: Syntheses and structures of two anthracene–benzoic acid derivatives as potential MOF linkers ##CrystalStructure##AnthraceneDerivatizedLigands... ##IUCrhttps://journals.iucr.org/paper?S2056989025008503
Padgett et al.: Crystal structures of the dimethyl sulfoxide solvate of 3,6-bis(indol-3-yl)-1,4-dimethylpiperazine-2,5-dione and of the dimethyl sulfoxide and tetrahydrofuran ... ##IUCrhttps://journals.iucr.org/paper?S205698902500920X
Crystal structures of the dimethyl sulfoxide solvate of 3,6-bis(indol-3-yl)-1,4-dimethylpiperazine-2,5-dione and of the dimethyl sulfoxide and tetrahydrofuran solvates of 1,4-dimethyl-3,6-bis(2-methylindol-3-yl)piperazine-2,5-dione
In the title solvates, the indole ring rotations (58–72°) relative to the plane of the central ring govern non-planarity. In the extended structures, N—H⋯O links form chains or sheets and disordered solvents were masked.
journals.iucr.org
October 29, 2025 at 1:00 AM
Padgett et al.: Crystal structures of the dimethyl sulfoxide solvate of 3,6-bis(indol-3-yl)-1,4-dimethylpiperazine-2,5-dione and of the dimethyl sulfoxide and tetrahydrofuran ... ##IUCrhttps://journals.iucr.org/paper?S205698902500920X
Huang et al.: Synthesis and structure of poly[(μ3-hydrogen phosphato)(pyridine)zinc(II)] ##Zinc##MetalPhosphate##HydrogenBond... ##IUCrhttps://journals.iucr.org/paper?S2056989025008308
Synthesis and structure of poly[(μ3-hydrogen phosphato)(pyridine)zinc(II)]
The title compound displays an infinite ladder structure built of alternately arranged ZnO3N and PO3(OH) tetrahedra, linked O—H⋯O hydrogen bonds into supramolecular sheets. C—H⋯O interactions between CH groups of the pyridine rings and phosphate groups connect the sheets into a three-dimensional framework structure.
journals.iucr.org
October 25, 2025 at 12:00 AM
Huang et al.: Synthesis and structure of poly[(μ3-hydrogen phosphato)(pyridine)zinc(II)] ##Zinc##MetalPhosphate##HydrogenBond... ##IUCrhttps://journals.iucr.org/paper?S2056989025008308
Iwatani et al.: A new triclinic polymorph of 6,6′-{(1E,1E′)-[(1,2-diphenylethane-1,2-diyl)bis(azaneylylidene)]bis(methaneylylidene)}bis(2-chlorophenol) ##CrystalStructure##Polymorph##SalenTypeCompound... ##IUCrhttps://journals.iucr.org/paper?S2056989025008850
A new triclinic polymorph of 6,6′-{(1E,1E′)-[(1,2-diphenylethane-1,2-diyl)bis(azaneylylidene)]bis(methaneylylidene)}bis(2-chlorophenol)
The polymorphism of the title salen-type compound synthesized from racemic-(+/-)-1,2-diphenylethylenediamine and 3-chlorosalicylaldehyde is reported
journals.iucr.org
October 18, 2025 at 12:00 AM
Iwatani et al.: A new triclinic polymorph of 6,6′-{(1E,1E′)-[(1,2-diphenylethane-1,2-diyl)bis(azaneylylidene)]bis(methaneylylidene)}bis(2-chlorophenol) ##CrystalStructure##Polymorph##SalenTypeCompound... ##IUCrhttps://journals.iucr.org/paper?S2056989025008850
Kallingal et al.: Crystal structure of a μ-oxo vanadium(V) dimer coordinated by a salan ligand ##CrystalStructure##VanadiumV##OxoDimer... ##IUCrhttps://journals.iucr.org/paper?S2056989025008631
Crystal structure of a μ-oxo vanadium(V) dimer coordinated by a salan ligand
A μ-oxo vanadium(V) dimeric complex, μ-oxido-bis[(2,2′-{[ethane-1,2-diylbis(azanediyl)]bis(methylene)}diphenolato)oxidovanadium(V)], was synthesized and structurally characterized.
journals.iucr.org
October 15, 2025 at 12:00 AM
Kallingal et al.: Crystal structure of a μ-oxo vanadium(V) dimer coordinated by a salan ligand ##CrystalStructure##VanadiumV##OxoDimer... ##IUCrhttps://journals.iucr.org/paper?S2056989025008631
Ananthabharathi et al.: Crystal structure and Hirshfeld surface analysis of 1,3,3-trimethyl-2,6-diphenylpiperidin-4-yl 2-phenylprop-2-enoate ##PiperidineDerivative##IntermolecularHydrogenBonds##CrystalStructure... ##IUCrhttps://journals.iucr.org/paper?S2056989025008709
Crystal structure and Hirshfeld surface analysis of 1,3,3-trimethyl-2,6-diphenylpiperidin-4-yl 2-phenylprop-2-enoate
The title compound is a multi-substituted piperidine derivative in which the piperidine ring adopts a chair conformation.
journals.iucr.org
October 10, 2025 at 12:01 AM
Ananthabharathi et al.: Crystal structure and Hirshfeld surface analysis of 1,3,3-trimethyl-2,6-diphenylpiperidin-4-yl 2-phenylprop-2-enoate ##PiperidineDerivative##IntermolecularHydrogenBonds##CrystalStructure... ##IUCrhttps://journals.iucr.org/paper?S2056989025008709
Wolflehner and Weil: New hydrated phases of potassium orthovanadate: K3(VO4)(H2O)0.56 and K3(VO4)(H2O)4 ##CrystalStructure##Orthovanadate##HydrogenBonding... ##IUCrhttps://journals.iucr.org/paper?S2056989025008722
New hydrated phases of potassium orthovanadate: K3(VO4)(H2O)0.56 and K3(VO4)(H2O)4
The crystal structures of the two title hydrated phases of K3(VO4) consist of isolated vanadate tetrahedra linked via K+ cations. The difference in water content is noticeable in the hydrogen-bonding interactions, which define a finite network for the 0.56-hydrate phase and an infinite network for the 4-hydrate phase.
journals.iucr.org
October 10, 2025 at 12:00 AM
Wolflehner and Weil: New hydrated phases of potassium orthovanadate: K3(VO4)(H2O)0.56 and K3(VO4)(H2O)4 ##CrystalStructure##Orthovanadate##HydrogenBonding... ##IUCrhttps://journals.iucr.org/paper?S2056989025008722
Alekseeva et al.: Crystal structure and Hirshfeld surface analysis of 4-bromo-6-(4-chlorophenyl)-6,7-dihydro-5H-furo[2,3-f]isoindol-5-one ##CrystalStructure##NonCovalentInteractions##Isoindole... ##IUCrhttps://journals.iucr.org/paper?S2056989025008606
Crystal structure and Hirshfeld surface analysis of 4-bromo-6-(4-chlorophenyl)-6,7-dihydro-5H-furo[2,3-f]isoindol-5-one
The molecule of the title compound, C16H9BrClNO2, contains furan and phenyl rings and an almost planar isoindole ring system, which is coplanar with the furan ring. In the crystal, C—H⋯O hydrogen bonds link the molecules into a two-dimensional network. π–π stacking helps to consolidate the packing.
journals.iucr.org
October 8, 2025 at 12:00 AM
Alekseeva et al.: Crystal structure and Hirshfeld surface analysis of 4-bromo-6-(4-chlorophenyl)-6,7-dihydro-5H-furo[2,3-f]isoindol-5-one ##CrystalStructure##NonCovalentInteractions##Isoindole... ##IUCrhttps://journals.iucr.org/paper?S2056989025008606
Shelukho et al.: Synthesis, crystal structure and Hirshfeld surface analysis of 7-oxo-6-phenyl-6,7-dihydro-5H-thieno[2,3-f]isoindole-8-carboxylic acid ##IMDDAReaction##Propargylamine... ##IUCrhttps://journals.iucr.org/paper?S2056989025008618
Synthesis, crystal structure and Hirshfeld surface analysis of 7-oxo-6-phenyl-6,7-dihydro-5H-thieno[2,3-f]isoindole-8-carboxylic acid
The molecule of the title compound contains a planar thieno[2,3-f]isoindole ring system and a phenyl ring. In crystal, the molecules are linked through C—H⋯O hydrogen bonds, enclosing R22(14) ring motifs, into a three-dimensional architecture. π–π interactions further consolidate the crystal structure.
journals.iucr.org
October 8, 2025 at 12:00 AM
Shelukho et al.: Synthesis, crystal structure and Hirshfeld surface analysis of 7-oxo-6-phenyl-6,7-dihydro-5H-thieno[2,3-f]isoindole-8-carboxylic acid ##IMDDAReaction##Propargylamine... ##IUCrhttps://journals.iucr.org/paper?S2056989025008618
Donahue et al.: Bis[1,2-bis(4-fluorophenyl)ethylene-1,2-dithiolato(1−)]nickel(II) ##CrystalStructure##Dithiolene##RadicalMonoanion... ##IUCrhttps://journals.iucr.org/paper?S2056989025007303
Bis[1,2-bis(4-fluorophenyl)ethylene-1,2-dithiolato(1−)]nickel(II)
The title compound crystallizes as closely associated pairs across an inversion center, with near approach enabled by Ni⋯S intermolecular contacts of 3.396 (2) Å and bending of the dithiolene ligands away from one another.
journals.iucr.org
August 28, 2025 at 12:00 AM
Donahue et al.: Bis[1,2-bis(4-fluorophenyl)ethylene-1,2-dithiolato(1−)]nickel(II) ##CrystalStructure##Dithiolene##RadicalMonoanion... ##IUCrhttps://journals.iucr.org/paper?S2056989025007303
Creegan et al.: Crystal structure and Hirshfeld surface analysis of 5-(3-nitro-1H-pyrazol-4-yl)-1H-tetrazole ##CrystalStructure##HuisgenReaction##PyrazoleSubstitutedTetrazoles... ##IUCrhttps://journals.iucr.org/paper?S2056989025007224
Crystal structure and Hirshfeld surface analysis of 5-(3-nitro-1H-pyrazol-4-yl)-1H-tetrazole
5-(3-Nitro-1H-pyrazol-4-yl)tetrazole crystallizes with two molecules of nearly identical conformation in the asymmetric unit.
journals.iucr.org
August 22, 2025 at 12:00 AM
Creegan et al.: Crystal structure and Hirshfeld surface analysis of 5-(3-nitro-1H-pyrazol-4-yl)-1H-tetrazole ##CrystalStructure##HuisgenReaction##PyrazoleSubstitutedTetrazoles... ##IUCrhttps://journals.iucr.org/paper?S2056989025007224
Kaduk and Rai: Structure of entinostat Form B, C21H20N4O3, derived using laboratory powder diffraction data and density functional techniques ##PowderDiffraction##Entinostat##RietveldRefinement... ##IUCrhttps://journals.iucr.org/paper?S2056989025007406
Structure of entinostat Form B, C21H20N4O3, derived using laboratory powder diffraction data and density functional techniques
The crystal structure of entinostat Form B has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques.
journals.iucr.org
August 22, 2025 at 12:00 AM
Kaduk and Rai: Structure of entinostat Form B, C21H20N4O3, derived using laboratory powder diffraction data and density functional techniques ##PowderDiffraction##Entinostat##RietveldRefinement... ##IUCrhttps://journals.iucr.org/paper?S2056989025007406
Kolesnik et al.: Synthesis, crystal structure and Hirshfeld surface analysis of ethyl (E)-2-cyano-3-[5-(4-ethylphenyl)isoxazol-3-yl]prop-2-enoate ##CrystalStructure##IsoxazoleRing##Cyanoacrylaate... ##IUCrhttps://journals.iucr.org/paper?S2056989025006875
Synthesis, crystal structure and Hirshfeld surface analysis of ethyl (E)-2-cyano-3-[5-(4-ethylphenyl)isoxazol-3-yl]prop-2-enoate
The asymmetric unit of the title compound contains isoxazol and phenyl rings. The 2-cyanoacrylate moiety is in an E- configuration. In crystal, there are there are no intermolecular hydrogen-bonding or C—H⋯π(ring) interactions, only a π–π interaction between the parallel isoxazol rings with centroid-to-centroid distance of 3.4932 (9) Å.
journals.iucr.org
August 20, 2025 at 12:00 AM
Kolesnik et al.: Synthesis, crystal structure and Hirshfeld surface analysis of ethyl (E)-2-cyano-3-[5-(4-ethylphenyl)isoxazol-3-yl]prop-2-enoate ##CrystalStructure##IsoxazoleRing##Cyanoacrylaate... ##IUCrhttps://journals.iucr.org/paper?S2056989025006875
Govindharajan et al.: Synthesis and structure of ammonium bis(malonato)borate ##CrystalStructure##Ammonium##BisMalonatoBorate... ##IUCrhttps://journals.iucr.org/paper?S2056989025007169
Synthesis and structure of ammonium bis(malonato)borate
The title salt features BO4 tetrahedra at the centre of [B(C3H2O4)2]− anions.
journals.iucr.org
August 20, 2025 at 12:00 AM
Govindharajan et al.: Synthesis and structure of ammonium bis(malonato)borate ##CrystalStructure##Ammonium##BisMalonatoBorate... ##IUCrhttps://journals.iucr.org/paper?S2056989025007169
Akonan et al.: Synthesis and crystal structure of (Z)-2-(6-chloroimidazo[1,2-a]pyridin-2-yl)-3-[4-(dimethylamino)phenyl]acrylonitrile ##CrystalStructure##Stacking##Imidazopyridine... ##IUCrhttps://journals.iucr.org/paper?S2056989025007248
Synthesis and crystal structure of (Z)-2-(6-chloroimidazo[1,2-a]pyridin-2-yl)-3-[4-(dimethylamino)phenyl]acrylonitrile
The structure of the title compound was determined at 100 K. In the crystal, the molecules are connected through C—H⋯N and C—H⋯Cl intermolecular hydrogen bonds generating a network that extend along the [010] direction. I
journals.iucr.org
August 20, 2025 at 12:00 AM
Akonan et al.: Synthesis and crystal structure of (Z)-2-(6-chloroimidazo[1,2-a]pyridin-2-yl)-3-[4-(dimethylamino)phenyl]acrylonitrile ##CrystalStructure##Stacking##Imidazopyridine... ##IUCrhttps://journals.iucr.org/paper?S2056989025007248
Devarajegowda et al.: Crystal structure and Hirshfeld surface analysis of 4-bromo-2-chlorophenyl (E)-3-[4-(undecyloxy)phenyl]acrylate ##CrystalStructure##Bromo2Chlorophenyl##HirshfeldSurface... ##IUCrhttps://journals.iucr.org/paper?S2056989025007078
Crystal structure and Hirshfeld surface analysis of 4-bromo-2-chlorophenyl (E)-3-[4-(undecyloxy)phenyl]acrylate
The title was synthesized by an acid–phenol coupling reaction. In the crystal, intermolecular C—H⋯O hydrogen bonding links the molecules into cyclic hydrogen-bonded inversion dimers with R22(10) motifs. The packing is further consolidated by C—H⋯π and C—Cl⋯π interactions.
journals.iucr.org
August 16, 2025 at 12:00 AM
Devarajegowda et al.: Crystal structure and Hirshfeld surface analysis of 4-bromo-2-chlorophenyl (E)-3-[4-(undecyloxy)phenyl]acrylate ##CrystalStructure##Bromo2Chlorophenyl##HirshfeldSurface... ##IUCrhttps://journals.iucr.org/paper?S2056989025007078
Sellin et al.: Synthesis, crystal structure and Hirshfeld surface analysis of the two-dimensional hydrogen-bonded network [TCNQ-H2]2+[AsF6]2− ##CrystalStructure##Tetracyanoquinodimethane##Superacids... ##IUCrhttps://journals.iucr.org/paper?S2056989025007108
Synthesis, crystal structure and Hirshfeld surface analysis of the two-dimensional hydrogen-bonded network [TCNQ-H2]2+[AsF6]2−
Tetracyanoquinodimethane (TCNQ - C12H4N4) can be doubly protonated by the superacid HF/AsF5 to give crystals of [C12H6N4]2+[AsF6]−2.
journals.iucr.org
August 16, 2025 at 12:00 AM
Sellin et al.: Synthesis, crystal structure and Hirshfeld surface analysis of the two-dimensional hydrogen-bonded network [TCNQ-H2]2+[AsF6]2− ##CrystalStructure##Tetracyanoquinodimethane##Superacids... ##IUCrhttps://journals.iucr.org/paper?S2056989025007108
Znovjyak et al.: Crystal structure of bis{3-(benzo[d][1,3]dioxol-5-yl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}nickel(II) methanol disolvate ##CrystalStructure##NickelIIComplexes##NeutralComplexes... ##IUCrhttps://journals.iucr.org/paper?S2056989025006851
Crystal structure of bis{3-(benzo[d][1,3]dioxol-5-yl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}nickel(II) methanol disolvate
The neutral title compound bis{3-(benzo[d][1,3]dioxol-5-yl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}nickel(II) methanol disolvate has a distorted pseudooctahedral coordination environment of the metal ion. As a result of their conical shape and polar nature, the molecules stack in one-dimensional columns that are bound by weak hydrogen bonds into layers, which are arranged in three dimensions without interlayer interactions below van der Waals radii.
journals.iucr.org
August 13, 2025 at 12:00 AM
Znovjyak et al.: Crystal structure of bis{3-(benzo[d][1,3]dioxol-5-yl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}nickel(II) methanol disolvate ##CrystalStructure##NickelIIComplexes##NeutralComplexes... ##IUCrhttps://journals.iucr.org/paper?S2056989025006851
Elgemeie et al.: Crystal structure of the 1:1 adduct of (E)-5-(2,3-dihydrobenzo[d]thiazol-2-ylidene)-2,6-dioxo-4-phenyl-1,2,5,6-tetrahydropyridine-3-carbonitrile and its pip... ##IUCrhttps://journals.iucr.org/paper?S2056989025006991
Crystal structure of the 1:1 adduct of (E)-5-(2,3-dihydrobenzo[d]thiazol-2-ylidene)-2,6-dioxo-4-phenyl-1,2,5,6-tetrahydropyridine-3-carbonitrile and its piperidinium salt, piperidinium (Z)-5-(benzo[d]thiazol-2-yl)-3-cyano-6-oxo-4-phenyl-1,6-dihydropyridin-2-olate
The central pyridinic rings are approximately coplanar to the benzothiazole moieties in both the neutral molecule and the anion. Bond lengths and angles indicate considerable delocalization of the multiple bonding. The neutral molecule is E-configured about the central C&z-dbnd;C bond, but the anion is Z. Classical and ‘weak' hydrogen bonds lead to a broad ribbon of residues.
journals.iucr.org
August 13, 2025 at 12:00 AM
Elgemeie et al.: Crystal structure of the 1:1 adduct of (E)-5-(2,3-dihydrobenzo[d]thiazol-2-ylidene)-2,6-dioxo-4-phenyl-1,2,5,6-tetrahydropyridine-3-carbonitrile and its pip... ##IUCrhttps://journals.iucr.org/paper?S2056989025006991
Yakovleva et al.: Crystal structure and Hirshfeld surface analysis of (3aRS,4RS,10SR,10aSR)-2-(3,5-dimethylphenyl)-4-hydroxy-10-methyl-1-oxo-2,3,3a,4,10,10a-hexahydro-1H-[1]be... ##IUCrhttps://journals.iucr.org/paper?S2056989025006814
Crystal structure and Hirshfeld surface analysis of (3aRS,4RS,10SR,10aSR)-2-(3,5-dimethylphenyl)-4-hydroxy-10-methyl-1-oxo-2,3,3a,4,10,10a-hexahydro-1H-[1]benzofuro[2,3-f]isoindole-10-carboxylic acid dimethylformamide monosolvate
The molecular conformation of the title compound, C24H23NO5·C3H7NO, is consolidated by intramolecular C—H⋯O O—H⋯O hydrogen bonds, forming an S(6) ring motif. In the crystal, the molecules are connected by C—H⋯O hydrogen bonds, forming layers parallel to the (101) plane. Additionally, C—H⋯π interactions lead to the formation of layers parallel to the (102) plane.
journals.iucr.org
August 8, 2025 at 12:00 AM
Yakovleva et al.: Crystal structure and Hirshfeld surface analysis of (3aRS,4RS,10SR,10aSR)-2-(3,5-dimethylphenyl)-4-hydroxy-10-methyl-1-oxo-2,3,3a,4,10,10a-hexahydro-1H-[1]be... ##IUCrhttps://journals.iucr.org/paper?S2056989025006814