A 1:2 co-crystal of 2,2′-di­thiodi­benzoic acid and benzoic acid: crystal structure, Hirshfeld surface analysis and computational study

The asymmetric unit of the title 1:2 co-crystal has a half mol­ecule of twofold symmetric di­thiodi­benzoic acid and a full mol­ecule of benzoic acid. These are connected into three-mol­ecule aggregates via hy­droxy-O—H⋯O(hy­droxy) hydrogen bonds.

Crystal structure of a second monoclinic polymorph of 3-meth­oxy­benzoic acid with Z′ = 1

A second polymorph of 3-meth­oxy­benzoic acid with Z′ = 1 is reported and compared with first polymorph with Z′ = 2.

Syntheses and crystal structures of [Ir^III{C(CHCO₂Et)(dppm)₂-κ⁴P,C,C′,P′}ClH]Cl·2.75CH₂Cl₂ and its derivatives, [Ir^III{C(CHCO₂Et)(dppm)₂-κ⁴P,C,C′,P′}(CH₂CO₂Et)Cl]Cl·CH₃OH·0.5H₂O, [Ir^III{C(CHCO₂Et)(dppm)₂-κ⁴P,C,C′,P′}Cl₂]Cl·CH₃OH·2H₂O and [Ir^III{C(CHCO₂Et)(dppm)₂-κ⁴P,C,C′,P′}(CH₂CO₂Et)(CO)]Cl₂·2CH₂Cl₂·1.5H₂O

The common structural feature of the four title Ir^III compounds is the octa­hedral coordination of the Ir^III atom by a PCP pincer complex, a C atom of a (eth­oxy­oxoethanyl­idene)methane group and two variable ligands X (H, CH₂CO₂Et, Cl) and Y (Cl, CO).

Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 2-(1-decyl-2-oxo­indolin-3-yl­idene)propanedi­nitrile

In the crystal, the 1-decyl chains are in a `fully extended' conformation and inter­calate in the crystal packing to form hydro­phobic bands. The packing is further organized by π–π-stacking and C=O⋯π-ring inter­actions. The inter­molecular inter­actions were investigating by Hirshfeld surface analysis.

Ca₂Te₃O₈, a new phase in the CaO–TeO₂ system

The crystal structure of Ca₂Te₃O₈ is isotypic with Pb₂Te₃O₈.

Redetermination of Sr₂PdO₃ from single-crystal X-ray data

Sr₂PdO₃ adopts the Sr₂CuO₃ structure type. In comparison with previous determinations, the present redetermination results in improved precision of the structural parameters.

Crystal structure and Hirshfeld surface analysis of a new benzodiazepine derivative: 4-di­chloro­methyl-2,3-di­hydro-1H-1,5-benzodiazepin-2-one

In the title compound, the seven-membered diazepine ring adopts a boat-shaped conformation. In the crystal, mol­ecules are linked by pairs of N—H⋯O hydrogen bonds, forming inversion dimers with an (8) ring motif.

The crystal structures of four di­meth­oxy­benzaldehyde isomers

The crystal structures of four di­meth­oxy­benzaldehyde (C₉H₁₀O₃) isomers are reported and compared to the previously reported crystal structures of 3,4-di­meth­oxy­benzaldehyde and 2,6-di­meth­oxy­benzaldehyde. All di­meth­oxy­benzaldehyde mol­ecules in the crystal structure are nearly planar.

Crystal structure and Hirshfeld surface analysis of 4-allyl-6-bromo-2-(4-chloro­phen­yl)-4H-imidazo[4,5-b]pyridine

The imidazo[4,5-b]pyridine unit is planar, while the phenyl and allyl substituents are rotated a little out of this plane. In the crystal, mol­ecules are linked via pairs of the weak inter­molecular C—H⋯N hydrogen bonds, forming inversion dimers with (20) ring motifs. The dimers are further connected by π–π stacking inter­actions between the imidazo[4,5-b]pyridine ring systems.

Conformational dimorphism of 2,2′-methyl­enebis(isoindoline-1,3-dione)

A new monoclinic polymorph of 2,2′-methyl­enebis(isoindoline-1,3-dione) with Z′ = 1 is reported.

Crystal structure and Hirshfeld surface analysis of a chalcone derivative: (E)-3-(4-fluoro­phen­yl)-1-(4-nitro­phen­yl)prop-2-en-1-one

The mol­ecular structure of the title chalcone derivative is nearly planar and the mol­ecule adopts a trans-configuration with respect to the conjugated C=C double bond. In the crystal, the mol­ecules are connected by weak inter­molecular C—H⋯O and C—H⋯F hydrogen bonds into sheets parallel to (104). Weak inter­molecular π–π inter­actions also occur.

Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-1-(4-bromo­phen­yl)-3-(3-fluoro­phen­yl)prop-2-en-1-one

The title halogenated organic chalcone was prepared by a Claisen–Schmidt condensation reaction. A Hirshfeld surface analysis was carried out to reveal the percentage contributions of the inter­molecular inter­actions. A theoretical study was performed using the density functional theory (DFT) at B3LYP with the 6–311 G++(d,p) basis set level to compare with the experimental results of the X-ray analysis and UV–vis absorption analysis in term of the geometrical parameters, HOMO-LUMO energy gap and charge distributions.

Crystal structure of poly[[hexa­aqua­tris­(μ-3,6-di­oxo­cyclo­hexa-1,4-diene-1,4-diolato)dierbium(III)] octa­deca­hydrate]

The title lanthanide complex is isostructural with its La, Gd, Yb and Lu analogues. The Er³⁺ ion, located on a threefold rotation axis, is nine-coordinated in a distorted tricapped trigonal–prismatic geometry, which is completed by six oxygen atoms from three dhbq²⁻ ligands and three oxygen atoms from coordinated water mol­ecules. Each dhbq²⁻ ligand acts as a μ₂-bis­(bidentate) bridging mode to connect two Er³⁺ ions to form honeycomb (6,3) two-dimensional sheets extending in the ab plane.

Crystal structure of (RS)-4-(3-carb­oxy-1-ethyl-6,8-di­fluoro-4-oxo-1,4-di­hydro­quinolin-7-yl)-2-methyl­piperazin-1-ium 3-carb­oxy-5-fluoro­benzoate

Reaction of lomefloxacin [(RS)-4-(3-carb­oxy-1-ethyl-6,8-di­fluoro-4-oxo-1,4-di­hydro­quinolin-7-yl)-2-methyl­piperazine, Lf] with 5-fluoro­isophthalic acid leads to a charge-assistant hydrogen-bonding network between HLf⁺ cations and 3-carb­oxy-5-fluoro­benzoate anions.

Crystal structure and Hirshfeld surface analysis of 5-[(5-nitro-1H-indazol-1-yl)meth­yl]-3-phenyl-4,5-di­hydro­isoxazole

In the title compound the indazole portion is planar and the nitro group and the pendant phenyl ring are coplanar within 7°. Oblique stacks along the a-axis direction are formed by π–π-stacking inter­actions between the indazole unit and the pendant phenyl rings of adjacent mol­ecules. The stacks are linked into pairs through C—H⋯O hydrogen bonds.

Crystal structures of two PCN pincer iridium complexes and one PCP pincer carbodi­phospho­rane iridium inter­mediate: substitution of one phosphine moiety of a carbodi­phospho­rane by an organic azide

The syntheses and crystal structures of two PCN pincer iridium complexes, prepared from the reaction of their respective PCP pincer carbodi­phospho­rane iridium precursors with an organic azide, are reported. Crystal data for one of the precursors is also discussed.

Crystal structure and Hirshfeld surface analysis of N,N′-[ethane-1,2-diylbis(­oxy)]bis­(4-methyl­benzene­sulfonamide)

In the crystal, the mol­ecules are linked by N—H⋯O hydrogen bonds into supra­molecular chains propagating along the [101] direction.

Crystal structure of 3,6-bis­(pyridin-2-yl)-1,4-di­hydro-1,2,4,5-tetra­zine

In the crystal structure, inter­molecular N—H⋯N hydrogen bonds link the mol­ecules into infinite ribbons extending along the [100] direction.

Crystal structures of 2,3-bis­(thio­phen-2-yl)pyrido[2,3-b]pyrazine and 7-bromo-2,3-bis­(thio­phen-2-yl)pyrido[2,3-b]pyrazine

In 2,3-di(thio­phen-2-yl)pyrido[2,3-b]pyrazine the thienyl rings are inclined to the mean plane of the pyrido­pyrazine moiety by 6.16 (7) and 86.66 (8)°, where as in the bromo derivative, 7-bromo-2,3-bis­(thio­phen-2-yl)pyrido[2,3-b] pyrazine, the corresponding dihedral angles are 33.29 (11) and 19.84 (9)°.

Crystal structure and Hirshfeld surface analysis of 3,4-di­hydro-2-(2,4-dioxo-6-methylpyran-3-yl­idene)-4-(4-pyridin-4-yl)-1,5-benzodiazepine

In the title compound, the pendant di­hydro­pyran ring is rotationally disordered in a 90.899 (3):0.101 (3) ratio with the orientation of each component largely determined by intra­molecular N—H⋯O hydrogen bonds. In the crystal, inversion-related mol­ecules form dimers through inter­molecular N—H⋯O hydrogen bonds with the dimers associated along the b-axis direction by slipped π-stacking inter­actions between the pyridyl and di­hydro­pyran rings.

Crystal structure of 4-[(adamantan-1-yl)amino]­naphthalene-1,2-dione

The title compound, an example of a stable 1,2-naphtho­quinone, illustrates steric buttressing of the adamantanyl group.