Acta Cryst E

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.

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 ... #IUCr https://journals.iucr.org/paper?S2056989025008606

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.

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 ... #IUCr https://journals.iucr.org/paper?S2056989025008618

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.

D​onahue et al.: Bis[1,2-bis­(4-fluoro­phen­yl)ethyl­ene-1,2-di­thiol­ato(1−)]nickel(II) #CrystalStructure #Dithiolene #RadicalMonoanion ... #IUCr https://journals.iucr.org/paper?S2056989025007303

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.

Creegan et al.: Crystal structure and Hirshfeld surface analysis of 5-(3-nitro-1H-pyrazol-4-yl)-1H-tetra­zole #CrystalStructure #HuisgenReaction #PyrazoleSubstitutedTetrazoles ... #IUCr https://journals.iucr.org/paper?S2056989025007224

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.

Kaduk and Rai: Structure of entinostat Form B, C21H20N4O3, derived using laboratory powder diffraction data and density functional techniques #PowderDiffraction #Entinostat #RietveldRefinement ... #IUCr https://journals.iucr.org/paper?S2056989025007406

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.

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 ... #IUCr https://journals.iucr.org/paper?S2056989025006875

Synthesis and structure of ammonium bis­(malonato)borate The title salt features BO4 tetra­hedra at the centre of [B(C3H2O4)2]− anions.

Govindharajan et al.: Synthesis and structure of ammonium bis­(malonato)borate #CrystalStructure #Ammonium #BisMalonatoBorate ... #IUCr https://journals.iucr.org/paper?S2056989025007169

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

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 ... #IUCr https://journals.iucr.org/paper?S2056989025007248

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.

D​evarajegowda et al.: Crystal structure and Hirshfeld surface analysis of 4-bromo-2-chloro­phenyl (E)-3-[4-(undec­yloxy)phen­yl]acrylate #CrystalStructure #Bromo2Chlorophenyl #HirshfeldSurface ... #IUCr https://journals.iucr.org/paper?S2056989025007078

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.

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 ... #IUCr https://journals.iucr.org/paper?S2056989025007108

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.

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 ... #IUCr https://journals.iucr.org/paper?S2056989025006851

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.

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... #IUCr https://journals.iucr.org/paper?S2056989025006991

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.

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... #IUCr https://journals.iucr.org/paper?S2056989025006814

Crystal structure, Hirshfeld surface and inter­molecular inter­action energy analysis of the halogen-bonded 1:1 cocrystal 1-bromo-3,5-di­nitro­benzene–N,N-di­methyl­pyridin-4-amine The structure and analysis of the 1:1 cocrystal formed between 1-bromo-3,5-di­nitro­benzene and N,N-di­methyl­pyridin-4-amine is reported. Hirshfeld surface analysis and inter­molecular inter­action energies within the cocrystal structure are reported.

Eric Bosch: Crystal structure, Hirshfeld surface and inter­molecular inter­action energy analysis of the halogen-bonded 1:1 cocrystal 1-bromo-3,5-di­nitro­benzene–N,N-di­methyl­pyridin-4-amine #HalogenBond ... #IUCr https://journals.iucr.org/paper?S2056989025006735

Synthesis and crystal structure of 4-benzyl-4-pentyl­morpholin-4-ium chloride An investigation is reported of the synthesis and crystal structure of 4-benzyl-4-pentyl­morpholin-4-ium chloride

Yakhshilikova et al.: Synthesis and crystal structure of 4-benzyl-4-pentyl­morpholin-4-ium chloride #CrystalStructure #MolecularStructure #NPentylMorpholine ... #IUCr https://journals.iucr.org/paper?S2056989025006772

Crystal structure and Hirshfeld surface analysis of 1-[(benzyl­dimethyl­sil­yl)meth­yl]-1-ethyl­piperidin-1-ium ethane­sulfonate. Corrigendum Corrigendum to Acta Cryst. (2022), E78, 135–139.

Kirchhoff et al.: Crystal structure and Hirshfeld surface analysis of 1-[(benzyl­dimethyl­sil­yl)meth­yl]-1-ethyl­piperidin-1-ium ethane­sulfonate. Corrigendum ... #IUCr https://journals.iucr.org/paper?S2056989025006012

Crystal structures of 3,4,5-tri­phenyl­toluene and 3,4,5-tri­phenyl­benzyl bromide The crystal structures of 3,4,5-tri­phenyl­toluene and 3,4,5-tri­phenyl­benzyl bromide are described, the former of which crystallizes in two polymorphic forms.

Seidel et al.: Crystal structures of 3,4,5-tri­phenyl­toluene and 3,4,5-tri­phenyl­benzyl bromide #CrystalStructure #Polymorphism #CHContacts ... #IUCr https://journals.iucr.org/paper?S2056989025006462

Syntheses and crystal structures of three tri­phenyl­sulfonium salts of manganese(II), iron(III) and cobalt(II) The crystal structures of three salts of the tri­phenyl­sulfonium cation, C18H15S+, namely bis­(tri­phenyl­sulfonium) tetra­chlorido­manganate(II), tri­phenyl­sulfonium tetra­chlorido­ferrate(III) and bis­(tri­phenyl­sulfonium) tetra­chlorido­cobaltate(II) are reported.

Callaway et al.: Syntheses and crystal structures of three tri­phenyl­sulfonium salts of manganese(II), iron(III) and cobalt(II) #CrystalStructure #TriphenylsulfoniumIon #Salts ... #IUCr https://journals.iucr.org/paper?S2056989025006668

Crystallographic and spectroscopic characterization of 2-bromo-p-tolu­aldehyde The mol­ecule of the title halogenated benzaldehyde derivative contains an aldehyde moiety, ortho bromine, and para methyl group. Packing via van der Waals forces, the mol­ecules are arranged with both offset face-to-face and an edge-to-face π-stacking inter­action revealed by Hirshfeld surface characterization.

Lanham and Tanski: Crystallographic and spectroscopic characterization of 2-bromo-p-tolu­aldehyde #CrystalStructure #Stacking #BenzaldehydeDerivative ... #IUCr https://journals.iucr.org/paper?S2056989025006127

Synthesis, crystal structure and thermal properties of N′-[(E)-3,5-di-tert-butyl-2-hy­droxy­benzyl­idene]-2-hy­droxy­benzohydrazide ethanol quatersolvate The structure of the title compound, 4C22H28N2O3·C2H6O, exhibits a one-dimensional pore structure composed of channels formed by mol­ecules having an acyl­hydrazone segment connecting a 3,5-di-tert-butyl­phenol unit and a 2-hy­droxy­phenol unit. The channels contain disordered ethanol mol­ecules.

Lo et al.: Synthesis, crystal structure and thermal properties of N′-[(E)-3,5-di-tert-butyl-2-hy­droxy­benzyl­idene]-2-hy­droxy­benzohydrazide ethanol quatersolvate #CrystalStructure #SalicylicAcid #Acylhydrazone ... #IUCr https://journals.iucr.org/paper?S2056989025006504

Synthesis and crystal structure of a new isomer of poly[di-μ3-cyanido-μ-2,6-di­methyl­pyrazine-dicopper(I)] In the crystal structure of the title compound, the copper(I) cations are linked by the cyanide anions into layers that are additionally connected by the 2,6-di­methyl­pyrazine ligands into a 3D network. The title compound represents a new isomer of Cu2(CN)2(2,6-di­methyl­pyrazine), which has already been reported in the literature.

Christian Näther: Synthesis and crystal structure of a new isomer of poly[di-μ3-cyanido-μ-2,6-di­methyl­pyrazine-dicopper(I)] #Synthesis #CrystalStructure #CopperICyanide ... #IUCr https://journals.iucr.org/paper?S2056989025006267

Isotypism and phase transitions of (NH4)M(HSO4)(SO4)(H2O)2 (M = Fe, Co and Ni) compounds The (NH4)M(HSO4)(SO4)(H2O)2 (M = Fe, Co, Ni) compounds are isotypic and exhibit a phase transition from an ordered crystal structure at T = 100 K to a disordered crystal structure at T = 296 K.

M​atthias Weil: Isotypism and phase transitions of (NH4)M(HSO4)(SO4)(H2O)2 (M =Fe, Co and Ni) compounds #CrystalStructure #Isotypism #PhaseTransition ... #IUCr https://journals.iucr.org/paper?S2056989025006395

Crystal structure and Hirshfeld surface analysis of 4-methyl-N-[2-(5-methyl­furan-2-yl)phen­yl]-N-[(5-phenyl­furan-2-yl)meth­yl]benzene­sulfonamide In the crystal, mol­ecules are linked by C—H⋯O inter­actions, forming layers parallel to the (100) plane. In addition, π–π [centroid-to-centroid distance = 3.4961 (7) Å] and C—H⋯π inter­actions connect mol­ecules within the layers. The layers are also bound to each other by van der Waals inter­actions.

Annadurdyyeva et al.: Crystal structure and Hirshfeld surface analysis of 4-methyl-N-[2-(5-methyl­furan-2-yl)phen­yl]-N-[(5-phenyl­furan-2-yl)meth­yl]benzene­sulfonamide #VanDerWaalsInteractions #HydrogenBond ... #IUCr https://journals.iucr.org/paper?S2056989025006231

Iso­propyl­ammonium halidometallates. I. [CoX4]2−·X− (X = Cl, Br), ZnCl42−, and [ZnCl3−]n salts The structures of the iso­propyl­ammonium halidometallate salts (IPA+)3CoX5 (X = Cl, Br), (IPA+)2ZnCl4 and (IPA+)ZnCl3 are reported along with a survey of known iso­propyl­ammonium halidometallates, and a study of IPA+ cation geometry (both experimental and theoretical) juxtaposed with that of the trimethylammonium TMA+) cation.

Birke et al.: Iso­propyl­ammonium halidometallates. I. [CoX4]2−·X− (X = Cl, Br), ZnCl42−, and [ZnCl3−]n salts #CrystalStructure #Isopropylammonim #Halidometallates ... #IUCr https://journals.iucr.org/paper?S2056989025006103

Two crystal structures of copper(II) complexes and adducts based on the neutral N1,N1-dimethyl-N2-(pyridin-2-ylmeth­yl)ethane-1,2-di­amine ligand Two crystal structures of copper(II) complexes with a tridentate ligand are reported, new [Cu(N^N^N)(H2O)Cl][Cu(N^N^N)Cl2][CuCl4] and already known [Cu(N^N^N)(NCS)2]·0.3 H2O, (N^N^N = N1,N1-dimethyl-N2-(pyridin-2-ylmeth­yl)ethane-1,2-di­amine), which exhibit a considerable range of inter­molecular inter­actions and notable packing patterns that are being discussed.

Alzoubi and Schulzke: Two crystal structures of copper(II) complexes and adducts based on the neutral N1,N1-dimethyl-N2-(pyridin-2-ylmeth­yl)ethane-1,2-di­amine ligand #CopperIIComplexes #TridentateNNNLigand ... #IUCr https://journals.iucr.org/paper?S2056989025006000

Synthesis and structure of 6-bromo-2-(di­eth­oxymeth­yl)-2-hy­droxy-3-phenyl-2,3-di­hydro-1H-imidazo[1,2-a]pyridin-4-ium chloride aceto­nitrile monosolvate In the crystal of the title solvate, O—H⋯Cl and N—H⋯Cl hydrogen bonds link the cations and anions into centrosymmetric tetra­mers.

Guseinov et al.: Synthesis and structure of 6-bromo-2-(di­eth­oxymeth­yl)-2-hy­droxy-3-phenyl-2,3-di­hydro-1H-imidazo[1,2-a]pyridin-4-ium chloride aceto­nitrile monosolvate #HydrogenBond #NonCovalentInteractions ... #IUCr https://journals.iucr.org/paper?S2056989025005778

Crystal structure and Hirshfeld surface analysis of (E)-1-{2,2-di­bromo-1-[4-(tert-but­yl)phen­yl]ethen­yl}-2-(3,4-di­methyl­phen­yl)diazene The title azo compound crystallizes in the triclinic space group P1 with two independent mol­ecules in the asymmetric unit. Hirshfeld surface analysis and energy framework calculations revealed key non-covalent inter­actions such as C—H⋯π, C—H⋯Br, π–π stacking, and halogen bonding, which consolidate the crystal structure.

Shikhaliyev et al.: Crystal structure and Hirshfeld surface analysis of (E)-1-{2,2-di­bromo-1-[4-(tert-but­yl)phen­yl]ethen­yl}-2-(3,4-di­methyl­phen­yl)diazene #SupramolecularInteractions #HirshfeldSurfaceAnalysis ... #IUCr https://journals.iucr.org/paper?S2056989025005390

Crystal structure and Hirshfeld surface analyses, inter­action energy calculations and energy frameworks of methyl 2-[(4-cyano­phen­yl)meth­oxy]quinoline-4-carboxyl­ate The crystal structure of new quinoline-4-carboxyl­ate derivative exhibits a range of weak inter­actions, which were assessed using Hirshfeld surface analysis and inter­action energy calculations to support the dominant significance of the dispersion forces.

El-Mrabet et al.: Crystal structure and Hirshfeld surface analyses, inter­action energy calculations and energy frameworks of methyl 2-[(4-cyano­phen­yl)meth­oxy]quinoline-4-carboxyl­ate #WeakHydrogenBond #Stacking ... #IUCr https://journals.iucr.org/paper?S2056989025005547

Crystal structure and supra­molecular features of bis­{ethyl 2-[1-methyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]acetate}­tri­nitratolanthanum(III) The crystal structure of a mononuclear 12-coordinate lanthanum(III) complex with a pyridinyl-1,2,4-triazole derivative is reported and discussed.

Halushchenko et al.: Crystal structure and supra­molecular features of bis­{ethyl 2-[1-methyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]acetate}­tri­nitratolanthanum(III) #Pyridinyl124Triazole #LanthanumIIIComplex ... #IUCr https://journals.iucr.org/paper?S2056989025005419

Crystal structure and Hirshfeld surface analysis of 1-[2-(2-chloro­eth­oxy)eth­yl]-2-methyl-4-nitro-1H-imidazole The crystal structure and a Hirshfeld surface analysis of 1-[2-(2-chloro­eth­oxy)eth­yl]-2-methyl-4-nitro-1H-imidazole are presented.

M​ohan Kumar et al.: Crystal structure and Hirshfeld surface analysis of 1-[2-(2-chloro­eth­oxy)eth­yl]-2-methyl-4-nitro-1H-imidazole #CrystalStructure #Disorder #HirshfeldSurface ... #IUCr https://journals.iucr.org/paper?S2056989025005493