Crystal structure and Hirshfeld surface analysis of 2-(4-bromo­phen­yl)-4-methyl-6-oxo-1-phenyl-1,6-di­hydro­pyridine-3-carbo­nitrile

Mol­ecules in the crystal are connected along the c-axis direction by C—Br⋯π inter­actions, resulting in zigzag chains parallel to the (010) plane. C—H⋯N and C—H⋯O hydrogen-bonding inter­actions further connect the mol­ecules, forming a three-dimensional network and reinforcing the mol­ecular packing.

Sr₉La₂(WO₆)₄ containing [WO₆] octa­hedra

The crystal structure of Sr₉La₂(WO₆)₄ can be derived on the basis of the double-perovskite structure type. [WO₆] octa­hedra and [(Sr/La)O_x] polyhedra are alternately placed in a distorted simple lattice with an additional vacancy (□).

Crystal structure of 8-hex­yloxy-2-[(Z)-2-(naph­thalen-2-yl)ethen­yl]quinoline

In the title mol­ecule, C₂₇H₂₇NO, the naphthalene and quinoline groups are both planar and subtend a dihedral angle of 15.47 (7)°. They are nearly coplanar with the cis-vinyl bridge and the hex­yloxy chain, which adopts an all-trans conformation, resulting in transannular bifurcated intra­molecular C—H⋯N,O contact. The crystal structure features γ-packing of the aromatic moieties, while the parallel packing of alkyl chains resembles that of alkanes.

Crystal structure of 4-(2-meth­oxy­phen­yl)piper­azin-1-ium 3,5-dintrosalicylate

The different intra and inter­molecular hydrogen-bonding inter­actions in the crystal structure of the title salt are discussed.

Crystal structure and Hirshfeld surface analysis of 2-(4-amino-6-phenyl-1,2,5,6-tetra­hydro-1,3,5-triazin-2-yl­idene)malono­nitrile di­methyl­formamide hemisolvate

In the crystal, mol­ecules are connected into parallel layers via N—H⋯N, N—H⋯O and C—H⋯N hydrogen bonds involving the solvent di­methyl­formamide mol­ecule, and C—H⋯π inter­actions, into layers parallel to (001). van der Waals inter­actions between the layers ensure the stability of the mol­ecular packing.

Crystal structure of the complex of 2,4,6-tri­ethyl-1,3,5-tris­[(4-methyl-1H-indazol-1-yl)meth­yl]­benzene with NH₄PF₆

The title complex crystallizes in the monoclinic space group P2₁ with two mol­ecules of the receptor, and two NH₄⁺ and two PF₆⁻ ions in the asymmetric unit. In each of the complexes, the ammonium ion resides in the cavity of the receptor mol­ecule and is fixed in its position by three N—H⋯N bonds, while the remaining hydrogen atom of the cation acts as a bifurcated binding site for N—H⋯F bonding to the counter-anion.

Crystal structure, Hirshfeld surface and frontier mol­ecular orbital analysis of 10-benzyl-9-(4-hy­droxy-3-meth­oxy­phen­yl)-3,3,6,6-tetra­methyl-3,4,6,7,9,10-hexa­hydro­acridine-1,8(2H,5H)-dione

In the acridinedione core of the title mol­ecule, C₃₁H₃₅N₁O₄, the central ring adopts a flattened-boat conformation, whereas the cyclo­hexenone rings adopt envelope conformations.

Synthesis, crystal structure and Hirshfeld surface analysis of a zinc(II) coordination polymer of 5-phenyl-1,3,4-oxa­diazole-2-thiol­ate

The mol­ecular and crystal structure of a zinc coordination polymer with 5-phenyl-1,3,4-oxa­diazole-2-thiol­ate were studied and Hirshfeld surfaces and fingerprint plots were generated to investigate various inter­molecular inter­actions.

Synthesis, characterization, crystal structure and Hirshfeld surface analysis of a hexa­hydro­quinoline derivative: tert-butyl 4-([1,1′-biphen­yl]-4-yl)-2,6,6-tri­methyl-5-oxo-1,4,5,6,7,8-hexa­hydro­quinoline-3-carboxyl­ate

C—H⋯O and N—H⋯O hydrogen bonds connect mol­ecules in the crystal, generating layers parallel to the (100) plane with (6) and C(7) graph-set motifs. C—H⋯π inter­actions help to reinforce this layered mol­ecular structure.

Crystal structure and Hirshfeld surface analysis of a new polymorph of (E)-2-(4-bromo­phen­yl)-1-[2,2-di­bromo-1-(3-nitro­phen­yl)ethen­yl]diazene

The a new polymorph of the title compound is reported in which the C—H⋯O hydrogen bonds and π-π stacking inter­actions link mol­ecules into the layers in the crystal.

Ba₃[Sn(OH)₆][SeO₄]₂·3H₂O, a hydrated 1:2 double salt of barium hexa­hydroxidostannate(IV) and barium selenate(VI)

The title compound, Ba₃[Sn(OH)₆][SeO₄]₂·3H₂O, was prepared by mimicking geochemical crystallization processes, and the hexa­gonal crystal structure determined. Its hierarchical structure comes from four different primary building units, setting up secondary building units that are arranged into layers via their {BaO₉} coordination polyhedra and cross-linked with the SBUs of adjacent layers via common [Sn(OH)₆]²⁻ ions.

Synthesis and structure of hexa­aqua­cobalt bis­(2-methyl-1H-imidazol-3-ium) tetra­aqua­bis­(benzene-1,3,5-tri­carboxyl­ato-κO)cobalt

An hexa­aqua­cobalt-based complex was synthesized and its structure determined by single-crystal X-ray diffraction. The observed Co—O_{carboxyl­ate} bond length is 2.0835 (9) Å and the Co—O_water bond lengths are in the range 2.0576 (9)-2.1196 (9) Å.

2-Amino-4-ferrocenyl­thia­zole

The crystal and mol­ecular structure of 2-amino-4-ferrocenyl­thia­zole has been determined. The crystal packing features inter­molecular N—H⋯N and C—H⋯π inter­actions.

Crystal structure of (2E)-1-(4-eth­oxy­phen­yl)-3-(4-fluoro­phen­yl)prop-2-en-1-one

The title mol­ecule is nearly planar with a slight structural bend involving the carbonyl group. The mol­ecules pack in the crystal by inter­molecular C—H⋯O/F hydrogen bonding, π–π stacking, and H–π inter­actions.

Synthesis and crystal structure of 1,3-bis­{[N,N-bis­(2-hy­droxy­eth­yl)amino]­meth­yl}-5-{[(4,6-di­methyl­pyridin-2-yl)amino]­meth­yl}-2,4,6-tri­ethyl­benzene

A 1,3,5-tris­ubstituted 2,4,6-tri­alkyl­benzene derivative with bis­(hy­droxy­eth­yl)amino and 2,4-di­methyl­pyridinyl­amino substituents was synthesized and its structure determined by single-crystal X-ray diffraction. The crystal packing is stabilized by intra- and inter­molecular hydrogen bonds and weak C—H⋯π contacts.

Synthesis and crystal structure of hydrated μ-oxa­lato-bis­{bis­[3-methyl-5-(pyridin-2-yl)-1H-1,2,4-triazole]iron(II)} bis­(toluene­sulfonate) 2.75-hydrate

A bis-bidentate oxalate bridging anion connects two Fe^II ions further surrounded by bidentate pyridyl-triazole ligands.

Crystal structures and Hirshfeld surface analyses of 2-amino-4-(4-bromo­phen­yl)-6-oxo-1-phenyl-1,4,5,6-tetra­hydro­pyridine-3-carbo­nitrile hemi­hydrate and 1,6-di­amino-2-oxo-4-phenyl-1,2-di­hydro­pyridine-3,5-dicarbo­nitrile

In 2-amino-4-(4-bromo­phen­yl)-6-oxo-1-phenyl-1,4,5,6-tetra­hydro­pyridine-3-carbo­nitrile hemihydrate, pairs of mol­ecules of are joined by pairs of N—H⋯N hydrogen bonds, producing a dimer with an (12) ring pattern. Further N—H⋯Br and O—H⋯O hydrogen bonds, as well as C—Br⋯π inter­actions, link the dimers, producing layers parallel to the (010) plane. In the crystal of 1,6-di­amino-2-oxo-4-phenyl-1,2-di­hydro­pyridine-3,5-dicarbo­nitrile, mol­ecules are joined into layers parallel to (001) via inter­molecular N—H⋯N and N—H⋯O hydrogen bonds. These layers are joined along the c axis by weak C—H⋯N contacts. Additionally, C—H⋯π and C—N⋯π inter­actions link nearby mol­ecules, producing chains along the a axis.

Syntheses and crystal structures of 4-(4-nitro­phen­yl)piperazin-1-ium benzoate monohydrate and 4-(4-nitro­phen­yl)piperazin-1-ium 2-carb­oxy-4,6-di­nitro­phenolate

Two new salts of the 4-(4-nitro­phen­yl)piperazin-1-ium cation have been prepared by co-crystallization with aromatic carb­oxy­lic acids. The supra­molecular assembly in the benzoate salt, which crystallizes as a mono-hydrate, is two dimensional, while that in the 2-carb­oxy-4,6-di­nitro­phenolate salt is three dimensional.

Crystal structure and Hirshfeld surface analysis of ethyl (3E)-5-(4-chloro­phen­yl)-3-{[(4-chloro­phen­yl)formamido]­imino}-7-methyl-2H,3H,5H-[1,3]thia­zolo[3,2-a]pyrimidine-6-carboxyl­ate

The thia­zole ring is planar while the pyrimidine unit fused to it adopts a screw-boat conformation In the crystal, N—H⋯N plus C—H⋯N hydrogen bonds form helical chains along the b-axis direction, which are linked into thick sheets parallel to the bc plane by C—H⋯O hydrogen bonds and π–π inter­actions between the formamido carbonyl groups and the thia­zole rings.

Synthesis and crystal structure of trans-di­aqua(1,4,8,11-tetra­aza­undeca­ne)copper(II) isophthalate monohydrate

The complex cation of the title compound contains a tetra­gonally distorted trans-CuN₄O₂ octa­hedron. In the crystal, the components are linked by numerous N—H⋯O and O—H⋯O hydrogen bonds, forming electroneutral sheets oriented parallel to the ac plane, which are further consolidated into bilayers due to hydrogen-bonding with the participation of the water mol­ecule of crystallization.

Crystal structure and Hirshfeld surface analysis of 2-azido-N-(4-fluoro­phen­yl)acetamide

The asymmetric unit consists of two independent mol­ecules differing in the orientation of the azido group. Each mol­ecule forms N—H⋯O hydrogen-bonded chains extending along the c-axis direction with its symmetry-related counterparts. The chains are connected by C—F⋯π(ring), C=O⋯π(ring) and slipped π-stacking inter­actions. A Hirshfeld surface analysis of these inter­actions was performed.

Crystal structure and Hirshfeld surface analysis of (±)-N′-(2-hy­droxy-3-meth­oxy­benzyl­idene)-2-(4-iso­butyl­phen­yl)propionohydrazide

The title mol­ecule adopts a V-shaped conformation and contains an intra­molecular O—H⋯N hydrogen bond. In the crystal, N—H⋯O hydrogen bonds form chains of mol­ecules extending along the c-axis direction, which pack with normal van der Waals contacts.

Crystal structure, Hirshfeld surface analysis and DFT calculations of (E)-3-[1-(2-hy­droxy­phenyl­anilino)ethyl­idene]-6-methyl­pyran-2,4-dione

The asymmetric unit contains three independent mol­ecules differing slightly in conformation. Portions of the observed conformations are determined by intra­molecular N—H⋯O hydrogen bonds. In the crystal, O—H⋯O hydrogen bonds form chains of mol­ecules which are linked into corrugated sheets parallel to (03) by C—H⋯O hydrogen bonds together with π inter­actions between the carbonyl groups and 2-hy­droxy­phenyl rings. The layers are linked by further C—H⋯O hydrogen bonds.

N,N,2,4,6-Penta­methyl­anilinium hexa­fluoro­phosphate–1,4,7,10,13,16-hexa­oxa­cyclo­octa­decane (2/1). Corrigendum

Corrigendum to Acta Cryst. (2014), E70, o72.

Crystal structure and Hirshfeld surface analysis of (Z)-4-(4-hy­droxy­benzyl­idene)-3-methyl­isoxazol-5(4H)-one. Corrigendum

Corrigendum to Acta Cryst. (2018), E74, 926–930.

Crystal structure and Hirshfeld surface analysis of N-[(2-hy­droxy­naphthalen-1-yl)(3-methyl­phen­yl)meth­yl]acetamide. Corrigendum

Corrigendum to Acta Cryst. (2018), E74, 1002–1005.