IUCrData

(E)-1-(3,3′-Dimeth­oxy-4′-{[(E)-4-nitro­benzyl­idene]amino}-[1,1′-biphen­yl]-4-yl)-N-(4-nitro­phen­yl)methanimine The title compound crystallizes in the monoclinic space group I2/a with one half-mol­ecule in the asymmetric unit. The structure exhibits non-planar Schiff base moieties, extended π-conjugation, and a supra­molecular framework consolidated by C—H⋯O, π–π stacking, and C—H⋯π inter­actions forming layers parallel to the (101) plane.

Boukhemis et al.: (E)-1-(3,3′-Dimeth­oxy-4′-{[(E)-4-nitro­benzyl­idene]amino}-[1,1′-biphen­yl]-4-yl)-N-(4-nitro­phen­yl)methanimine #CrystalStructure #SchiffBase ... #IUCr https://journals.iucr.org/paper?S2414314626002208

On the crystal structure of tri­benzyl­tin(IV) iodide, Bz3SnI: a correction Single crystals of tri­benzyl­tin(IV) iodide, prepared from hexa­benzyl­distannoxane, Bz3SnOSnBz3, and hydro­iodic acid, have been characterized by single-crystal X-ray diffraction in order to clarify some inconsistencies in the original structure determination. In particular, the present study provides a significantly longer tin–iodide distance, which corresponds much better with those in related structural studies.

Reuter and Reuter: On the crystal structure of tri­benzyl­tin(IV) iodide, Bz3SnI: a correction #CrystalStructure #BondLengths #DipoleDipoleInteractions ... #IUCr https://journals.iucr.org/paper?S2414314626002142

Di­chlorido­bis­(3-{[(pyridin-2-yl)methyl­idene]amino}­benzoic acid-κ2N,N′)cobalt(II) methanol monosolvate monohydrate Two chlorido and two chelating pyridinyl­imino­benzoic acid ligands coordinate a cobalt(II) centre with the carb­oxy­lic being non-coordinating.

Vassilyeva et al.: Di­chlorido­bis­(3-{[(pyridin-2-yl)methyl­idene]amino}­benzoic acid-κ2N,N′)cobalt(II) methanol monosolvate monohydrate #CrystalStructure #CobaltIIComplex #SchiffBaseLigand ... #IUCr https://journals.iucr.org/paper?S2414314626002154

Re-refinement of dineodymium tris­[sulfate­(VI)] tetra­hydrate Re-refinement of [Nd2(SO4)3(H2O)4] led to higher precision and accuracy of the structure model, including localization of all H atoms.

Jiajaroen et al.: Re-refinement of dineodymium tris­[sulfate­(VI)] tetra­hydrate #CrystalStructure #NeodymiumIIISulfate #Redetermination ... #IUCr https://journals.iucr.org/paper?S2414314626001756

Bis{μ-1,3-bis­[dimeth­yl(pyridin-3-yl)sil­yl]propane-κ2N:N′}bis­[di­iodido­zinc(II)] from synchrotron data In the title ZnII complex, the 1,3-bis­(di­methyl­silyl-3-pyridine)­propane ligands bind to two ZnII ions in a horse-shoe fashion to form a centrosymmetric dimeric 24-membered macrocycle, which further assembles into a supra­molecular structure via weak I⋯H inter­actions.

Song et al.: Bis{μ-1,3-bis­[dimeth­yl(pyridin-3-yl)sil­yl]propane-κ2N:N′}bis­[di­iodido­zinc(II)] from synchrotron data #CrystalStructure #MetallamacrocyclicComplex #BisDimethylsilyl3PyridinePropaneLigand ... #IUCr https://journals.iucr.org/paper?S2414314626001835

[(1,2,5,6-η)-Cyclo­octa-1,5-diene]bis­(1-methyl-3-propylimidazol-2-yl­idene-κC)iridium(I) tetra­fluorido­borate The IrI atom is coordinated by a bidentate cyclo­octa-1,5-diene (COD) ligand and two N-heterocyclic carbene ligands, leading to a distorted square-planar coordination environment.

Kienle et al.: [(1,2,5,6-η)-Cyclo­octa-1,5-diene]bis­(1-methyl-3-propylimidazol-2-yl­idene-κC)iridium(I) tetra­fluorido­borate #CrystalStructure #BisNHeterocyclicCarbenes #Iridium ... #IUCr https://journals.iucr.org/paper?S2414314626001896

Prop-2-enyl 6-amino-5-cyano-4-(4-iso­propylphen­yl)-2-methyl-4H-pyran-3-carboxyl­ate In the title compound, the 4H-pyran ring adopts a boat conformation. The dihedral angle between the phenyl and pyran rings is 87.8 (18)°. In the crystal, mol­ecules are linked by N—H⋯O and N—-H⋯N hydrogen bonds.

Kumar et al.: Prop-2-enyl 6-amino-5-cyano-4-(4-iso­propylphen­yl)-2-methyl-4H-pyran-3-carboxyl­ate #CrystalStructure #Pyran #HydrogenBonding ... #IUCr https://journals.iucr.org/paper?S2414314626001707

Aqua­(ethanol-κO)tris­[4,4,4-tri­fluoro-1-(4-propoxyphen­yl)butane-1,3-dionato(1−)-κ2O,O′]europium(III) The coordination number of the central EuIII ion is 8, defined by three bidentate β-diketonato ligands, an aqua ligand and an ethanol ligand.

M​origuchi et al.: Aqua­(ethanol-κO)tris­[4,4,4-tri­fluoro-1-(4-propoxyphen­yl)butane-1,3-dionato(1−)-κ2O,O′]europium(III) #CrystalStructure #EuropiumIIIComplex #CoLigand ... #IUCr https://journals.iucr.org/paper?S2414314626001380

2-(3-(4-Bromophenyl)-5-{3-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]-1-phenyl-1H-pyrazol-4-yl}-4,5-dihydro-1H-pyrazol-1-yl)-4-(4-chlorophenyl)-1,3-thiazole. Corrigendum Corrigendum to IUCrData (2018), 3, x180443.

El-Hiti et al.: 2-(3-(4-Bromophenyl)-5-{3-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]-1-phenyl-1H-pyrazol-4-yl}-4,5-dihydro-1H-pyrazol-1-yl)-4-(4-chlorophenyl)-1,3-thiazole. Corrigendum ... #IUCr https://journals.iucr.org/paper?S2414314626000994

Orthorhombic polymorph of 4-(2,2′:6′,2′′-terpyridin-4′-yl)aniline Crystallographic data for the title compound, C21H16N4, are reported herein. The compound was recrystallized from a methanol/aceto­nitrile solvent system at 298 K. It crystallizes in the Pca21 space group at 100 K and displays inter­molecular hydrogen bonding, through N—H⋯N contacts, and π–π inter­actions.

Edwards and Zheng: Orthorhombic polymorph of 4-(2,2′:6′,2′′-terpyridin-4′-yl)aniline #CrystalStructure #Aniline #Terpyridine ... #IUCr https://journals.iucr.org/paper?S2414314626001069

2-Cyano-N′-[(1E)-1-(3,4-di­meth­oxy­phen­yl)ethylidene]acetohydrazide The mol­ecule of the title compound is nearly planar. In the crystal, the packing of mol­ecules is mainly ensured by N—H⋯O hydrogen bonds, which form R22 (8) graph-set motifs.

M​anvizhi et al.: 2-Cyano-N′-[(1E)-1-(3,4-di­meth­oxy­phen­yl)ethylidene]acetohydrazide #Benzohydrazine #IntermolecularHydrogenBonds #HirshfeldSurfaceAnalysis ... #IUCr https://journals.iucr.org/paper?S2414314626000891

rac-4H,5H,6H,7H,8H,9H,10H,11H-Cyclo­deca­[d][1,2,3]selena­diazol-4-ol Mol­ecules of the title compound, C10H16N2OSe, adopt a chair conformation and are connected via hydrogen bonds into centrosymmetric dimers. C—H⋯O hydrogen bonds inter­connect the dimers.

Schollmeyer and Detert: rac-4H,5H,6H,7H,8H,9H,10H,11H-Cyclo­deca­[d][1,2,3]selena­diazol-4-ol #CrystalStructure #Heterocycle #Selenium ... #IUCr https://journals.iucr.org/paper?S2414314626000957

1-(4-Bromo­phen­yl)-4,5-diphenyl-2-(1H-pyrrol-2-yl)-1H-imidazole A 1,2,4,5-tetra-substituted imidazole compound containing pyrole, 4-bromo­phenyl and phenyl groups has been synthesized in a four-component Debus–Radziszewski reaction of 1,2-diketone, aromatic aldehyde, aromatic amine and ammonium acetate

Nagaraj and Loganathan: 1-(4-Bromo­phen­yl)-4,5-diphenyl-2-(1H-pyrrol-2-yl)-1H-imidazole #CrystalStructure #DebusRadziszewskiReaction #TetrasubstitutedImidazoles ... #IUCr https://journals.iucr.org/paper?S2414314626001070

4-Acetamido-3-chloro­phenyl acetate In the title compound, the dihedral angles between the chloro­benzene ring and the acetamide and acetate planes are 40.70 (8) and 88.07 (8)°, respectively; the acetamide and acetate planes make a dihedral angle of 51.39 (9)°. In the extended structure, the mol­ecules are linked by N—H⋯O hydrogen bonds involving the acetamide group, forming C(4) chains propagating along the [010] direction.

Bai et al.: 4-Acetamido-3-chloro­phenyl acetate #CrystalStructure #ChlorinatedAcetaminophen #HypochloritehypochlorousAcidOxidation ... #IUCr https://journals.iucr.org/paper?S2414314626000763

N-(3,5-Di­chloro-4-hy­droxy­phen­yl)acetamide The title compound contains three mol­ecules in the asymmetric unit linked by numerous hydrogen bonds.

Uppu and Fronczek: N-(3,5-Di­chloro-4-hy­droxy­phen­yl)acetamide #CrystalStructure #Acetaminophen #ChlorinatedAcetaminophen ... #IUCr https://journals.iucr.org/paper?S2414314626000751

3,14-Diselena-4,5,12,13-tetra­aza­tri­cyclo­[9.3.0.02,6]tetra­deca-1(11),2(6),4,12-tetra­ene A third isomer of cyclooctenobis-1,2,3-selenadiazoles is reported. The mol­ecule is located on a twofold rotation axis and the eight-membered ring adopts a twist-chair conformation with planar heterocycles.

D​etert and Schollmeyer: 3,14-Diselena-4,5,12,13-tetra­aza­tri­cyclo­[9.3.0.02,6]tetra­deca-1(11),2(6),4,12-tetra­ene #CrystalStructure #Heterocycle #Selenium ... #IUCr https://journals.iucr.org/paper?S2414314626000635

Distrontium oxalate tetra­hydroxidocuprate(II) Sr2Cu(OH)4(C2O4) is made up from edge-sharing {SrO4(OH)4} polyhedra decorated by {Cu(OH)4} units and oxalate groups.

Kunisawa et al.: Distrontium oxalate tetra­hydroxidocuprate(II) #CrystalStructure #Inorganic #Oxalate ... #IUCr https://journals.iucr.org/paper?S241431462600043X

5-{4-[(1R,3S,4S)-Neomenth­yloxy]phen­yl}-1H-tetra­zole The monoclinic unit cell of the title compound contains four mol­ecules, two A and two B. In the extended structure, the two similar conformers are connected into A-ribbons and B-ribbons. Three hydrogen bonds connect the mol­ecules within the ribbons, while π–π inter­actions between the phenyl and tetra­zole moieties of different mol­ecules connect the A and B strands; the aromatic rings are nearly coplanar.

D​etert and Schollmeyer: 5-{4-[(1R,3S,4S)-Neomenth­yloxy]phen­yl}-1H-tetra­zole #CrystalStructure #Heterocycle #HydrogenBonds ... #IUCr https://journals.iucr.org/paper?S2414314626000337

2,2,2-Tri­fluoro­ethyl 5-methyl-1H-pyrazole-3-carboxyl­ate The title compound, which exhibits disorder over the terminal tri­fluoro­methyl and methyl entities, is close to planar with the r.m.s. deviation for the non-H/-F atoms being 0.038 Å. In the crystal, the mol­ecules are linked by N—H⋯N inter­actions into a [010] chain with a C11(3) motif.

Bof de Oliveira et al.: 2,2,2-Tri­fluoro­ethyl 5-methyl-1H-pyrazole-3-carboxyl­ate #CrystalStructure #HydrogenBondedChain #Pyrazole ... #IUCr https://journals.iucr.org/paper?S2414314626000192

1-[(E)-1-(2-Carb­oxy-6-methyl­phen­yl)diazen-1-ium-2-yl]naphthalen-2-olate The title compound crystallizes with two zwitterionic mol­ecules (A and B) in the asymmetric unit, each featuring an intra­molecular N—H⋯O hydrogen bond. In the extended structure, A + A and B + B carb­oxy­lic-acid inversion dimers linked by pairwise O—H⋯O hydrogen bonds arise, which generate R22(8) loops in each case. The dimers are linked by weak C—H⋯π and π–π stacking inter­actions.

Benabila et al.: 1-[(E)-1-(2-Carb­oxy-6-methyl­phen­yl)diazen-1-ium-2-yl]naphthalen-2-olate #AzoCompound #Naphthol #CrystalStructure ... #IUCr https://journals.iucr.org/paper?S2414314625011484

Bis(4-amino-3,5-di­chloro­pyridinium) tetra­chloridomercurate(II) In the complex anion of the title salt, the Hg2+ ion is coordinated by four Cl− ligands, forming a distorted tetra­hedral geometry. In the extended structure, the cations and anions are linked via N—H⋯Cl and C—H⋯Cl hydrogen bonds.

Paul et al.: Bis(4-amino-3,5-di­chloro­pyridinium) tetra­chloridomercurate(II) #CrystalStructure #HydrogenBonding #Mercury ... #IUCr https://journals.iucr.org/paper?S2414314625011204

Ethyl 2-cyano-2-(1,3-dithiepan-2-yl­idene)acetate In the title compound, the seven-membered 1,3-dithiepane ring adopts a distorted chair conformation. In the extended structure, inversion dimers linked by pairwise C—H⋯O hydrogen bonds generate R22(14) loops.

Benmilat et al.: Ethyl 2-cyano-2-(1,3-dithiepan-2-yl­idene)acetate #CrystalStructure #HirshfeldSurfaceAnalysis ... #IUCr https://journals.iucr.org/paper?S2414314625011423

4-[4-(4-Fluoro­phen­yl)-1,2-oxazol-5-yl]pyridine In the title compound, the dihedral angles between the central isoxazole ring and the 4-fluoro­phenyl and pyridine rings are 37.51 (10) and 12.11 (15)°, respectively.

Koch and Schollmeyer: 4-[4-(4-Fluoro­phen­yl)-1,2-oxazol-5-yl]pyridine #CrystalStructure #Pyridine #Isoxazole ... #IUCr https://journals.iucr.org/paper?S2414314625011071

2-Methyl-N-[(E)-4-nitro­ben­zyl­i­dene]pro­pan-2-am­ine In this Schiff base derived from tert-butyl­amine and para-nitro­benzaldehyde, C—H⋯O contacts connect the mol­ecules into chains along the b-axis direction.

Hosten and Betz: 2-Methyl-N-[(E)-4-nitro­ben­zyl­i­dene]pro­pan-2-am­ine #CrystalStructure #RotationalDisorder #MirrorSymmetry ... #IUCr https://journals.iucr.org/paper?S2414314625011368

(3Z)-Tri­cyclo­[6.3.3.01,8]tetra­dec-3-ene-10,13-dione The title compound features a diquinane being annulated to a cyclo­octene in twist-boat-chair conformation. In the crystal, hydrogen bonds connect the mol­ecules into centrosymmetric dimers, which are further connected into chains.

Schollmeyer and Detert: (3Z)-Tri­cyclo­[6.3.3.01,8]tetra­dec-3-ene-10,13-dione #CrystalStructure #Propellane #Diquinane ... #IUCr https://journals.iucr.org/paper?S2414314625011320

(4aR*,10bR*)-8,10-Dimeth­oxy-5-[(4-nitro­phen­yl)sulfon­yl]-3,4,4a,5,6,10b-hexa­hydro­phenanthridine The title compound, C21H22N2O6S, which was obtained during a study directed to the synthesis of the anti-cancer natural product, pancratistatin, crystallizes with two independent mol­ecules in the asymmetric unit with similar but not identical shapes. The crystal structure confirms the expected mol­ecular structure of the compound.

D​iGrandi et al.: (4aR*,10bR*)-8,10-Dimeth­oxy-5-[(4-nitro­phen­yl)sulfon­yl]-3,4,4a,5,6,10b-hexa­hydro­phenanthridine #CrystalStructure #Pancratistatin #CHOInteractions ... #IUCr https://journals.iucr.org/paper?S2414314625011150

Synchrotron powder X-ray diffraction of a refractory high entropy alloy, Mo0.20Nb0.21Ta0.19V0.20W0.20 The refractory high-entropy alloy Mo0.20Nb0.21Ta0.19V0.20W0.20 crystallizes in a tungsten-type structure with all elements located on a single crystallographic site.

Kantelis et al.: Synchrotron powder X-ray diffraction of a refractory high entropy alloy, Mo0.20Nb0.21Ta0.19V0.20W0.20 #PowderDiffraction #SolidSolution #HighEntropyAlloy ... #IUCr https://journals.iucr.org/paper?S2414314625011095

(3E)-1,1,1-Tri­chloro-4-meth­oxy-4-phenyl­but-3-en-2-one The crystal structure and Hirshfeld analysis of the title compound is reported. The E isomer of the central alkene entity was unequivocally determined, in which weak intra­molecular inter­actions between the ketone and the phenyl groups are suggested. In addition, the mol­ecules are connected by weak inter­molecular Cl⋯O inter­actions along [100].

Bof de Oliveira et al.: (3E)-1,1,1-Tri­chloro-4-meth­oxy-4-phenyl­but-3-en-2-one #CrystalStructure #AlkenesIsomerism #MethoxyvinylKetone ... #IUCr https://journals.iucr.org/paper?S241431462501096X

l-Valine ethyl ester hydro­chloride The title compound is the hydro­chloride salt of the ethyl ester of l-valine. Inter­molecular inter­actions connect the entities of the asymmetric unit into sheets lying parallel the the bc plane.

Van Rooyen et al.: l-Valine ethyl ester hydro­chloride #CrystalStructure #AminoAcid #ProtectingGroup ... #IUCr https://journals.iucr.org/paper?S2414314625010478

catena-Poly[[[pentaaquadysprosium(III)]-μ-5-az­an­ium­ylisophthalato] dichloride monohydrate] The title compound contains zigzag polymeric chains built up from nine-coordinated DyIII centers and bridging 5-az­an­ium­yl­isophthalate ligands.

Boulkedid et al.: catena-Poly[[[pentaaquadysprosium(III)]-μ-5-az­an­ium­ylisophthalato] dichloride monohydrate] #CrystalStructure #DysprosiumIII #AminoisophtalicAcid ... #IUCr https://journals.iucr.org/paper?S241431462501020X