Crystal structure of (1S,2R)-2-[(3R,4S)-3-methyl-4-phenyl-1,2,3,4-tetra­hydro­isoquinolin-2-yl]-1,2-di­phenyl­ethanol

The title chiral β-amino alcohol was isolated as one of two diastereomeric β-amino alcohols, the title mol­ecule being found to be the (S,R) diastereoisomer. In the crystal, mol­ecules are packed in a herringbone manner parallel to (103) and (10) via weak C—H⋯O and C—H⋯π(ring) inter­actions.

Crystal structures and Hirshfeld surface analyses of (E)-N′-benzyl­idene-2-oxo-2H-chromene-3-carbo­hydrazide and the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimeth­oxybenzyl­idene)-2H-chromene-3-carbohydrazide: lattice energy and inter­molecular inter­action energy calculations for the former

The structures and Hirshfeld surface analyses of the title compounds are reported.

Crystal structure, Hirshfeld surface analysis and inter­action energy and DFT studies of 2-chloro­ethyl 2-oxo-1-(prop-2-yn-1-yl)-1,2-di­hydro­quinoline-4-carboxyl­ate

The title compound consists of a 1,2-di­hydro­quinoline-4-carboxyl­ate unit with 2-chloro­ethyl and propynyl substituents, where the quinoline moiety is almost planar and the propynyl substituent is nearly perpendicular to its mean plane. In the crystal, the mol­ecules form zigzag stacks along the a-axis direction through slightly offset π-stacking inter­actions between inversion-related quinoline moieties, which are tied together by inter­molecular C—H_Prpn­yl⋯O_Carbx and C—H_Chlethy⋯O_Carbx (Prpnyl = propynyl, Carbx = carboxyl­ate and Chlethy = chloro­eth­yl) hydrogen bonds.

Crystal structure and Hirshfeld surface analysis of 2-hy­droxy-7-meth­oxy-1,8-bis­(2,4,6-tri­chloro­benzo­yl)naphthalene

The title compound has a non-coplanar accumulated aromatic rings structure. In the mol­ecule, the two carbonyl groups are oriented in the same direction with respect to the naphthalene ring system and are situated roughly parallel to each other, whereas the two 2,4,6-tri­chloro­benzene rings are orientated in opposite directions with respect to the naphthalene ring system.

2-{(1E)-[(E)-2-(2,6-Di­chloro­benzyl­idene)hydrazin-1-yl­idene]meth­yl}phenol: crystal structure, Hirshfeld surface analysis and computational study

An E configuration about each of the two imine bonds is found in the title mol­ecule which, to a first approximation, is planar. The main feature of the mol­ecular packing is π–π stacking leading to helical, supra­molecular chains.

Crystal structure of 4-bromo-N-[(3,6-di-tert-butyl-9H-carbazol-1-yl)methyl­idene]aniline

In the title compound, C₂₇H₂₉BrN₂, an intra­molecular N—H⋯N hydrogen bond forms an S(6) ring motif. In the crystal, two mol­ecules are associated into an inversion dimer via a pair of C—H⋯π inter­actions. The dimers are linked by another pair of C—H⋯π inter­actions, forming a ribbon along the c-axis direction.

Crystal structure of catena-poly[[[bis­(3-oxo-1,3-di­phenyl­prop-1-enolato-κ²O,O′)zinc(II)]-μ₂-tris­[4-(pyridin-3-yl)phen­yl]amine-κ²N:N′] tetra­hydro­furan monosolvate]

The synthesis and crystal structure of a coordination polymer composed of β-diketonato zinc(II) [Zn(dbm)₂] and tri­aryl­amine-based bridging ligands (T3PyA) is reported. The asymmetric unit in the crystal consists of two independent halves of Zn(dbm)₂, one T3PyA and one solvate THF. Each Zn^II atom is located on an inversion centre and adopts an elongated octa­hedral coordination geometry. In the crystal, the coordination polymer chains are linked via C—H⋯π inter­actions into a three-dimensional framework.

The crystal structures and Hirshfeld surface analyses of four 3,5-di­acetyl-2-methyl-2,3-di­hydro-1,3,4-thia­diazol-2-yl derivatives

The crystal structures of four 3,5-diacetyl-2-methyl-2,3-di­hydro-1,3,4-thia­diazol-2-yl derivatives, viz. 4-phenyl benzoate, 4-phenyl isobutyrate, 4-phenyl propionate and 4-phenyl cinnamate, are described and the inter­molecular contacts in the crystals are analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots.

The structure and Hirshfeld surface analysis of the salt 3-methacryl­amido-N,N,N-tri­methyl­propan-1-aminium 2-acryl­amido-2-methyl­propane-1-sulfonate

The mol­ecular and crystal structure of the salt 3-methacryl­amido-N,N,N-tri­methyl­propan-1-aminium 2-acryl­amido-2-methyl­propane-1-sulfonate, that crystallizes with two unique pairs of cations and anions in the asymmetric unit, is reported. Hirshfeld surface analysis of the asymmetric unit and of the two individual salts is also carried out.

The crystal structure of the zwitterionic co-crystal of 2,4-di­chloro-6-{[(3-hy­droxy­prop­yl)azaniumyl]­meth­yl}phenolate and 2,4-di­chloro­phenol

The title compound was isolated serendipitously as the co-crystal of 2,4-di­chloro­phenol and 2,4-di­chloro-6-{[(3-hy­droxy­prop­yl)azaniumyl]­meth­yl}phenolate in its zwitterionic form, from an incomplete Mannich condensation. The co-crystal is held together by extensive intra- and inter­molecular hydrogen bonds as well as π–π inter­actions.

Crystal structure and mol­ecular Hirshfeld surface analysis of acenaphthene derivatives obeying the chlorine–methyl exchange rule

The change of substituents viz. a chlorine atom in (I) replaced by a methyl group in (II) has not induced any differences in their respective crystal packing features, confirming the validity of the chlorine–methyl exchange rule.

Crystal structure of bis­[2-(1H-benzimidazol-2-yl-κN³)aniline-κN]bis­(nitrato-κO)cadmium(II)

The synthesis and crystal structure of the title 2-(1H-benzimidazol-2-yl)aniline Cd^II complex is reported in which the Cd^II atom lies on a twofold rotation axis and is coordinated by four N atoms, provided by two bidentate 2-(1H-benzimidazol-2-yl)aniline ligands, and two nitrato O atoms, forming a distorted octa­hedral geometry.

Crystal structure and Hirshfeld surface analysis of 5-(3,5-di-tert-butyl-4-hy­droxy­phen­yl)-3-phenyl-4,5-di­hydro-1H-pyrazole-1-carboxamide

In the title compound, the mean plane of the central pyrazole ring [r.m.s. deviation = 0.095 Å] makes dihedral angles of 11.93 (9) and 84.53 (8)°, respectively, with the phenyl and benzene rings. In the crystal, pairs of N—H⋯O hydrogen bonds link inversion-related mol­ecules into dimers, generating an (8) ring motif.

3,3-Bis(2-hy­droxy­eth­yl)-1-(4-methyl­benzoyl)thio­urea: crystal structure, Hirshfeld surface analysis and computational study

The title tri-substituted thio­urea derivative is twisted with a dihedral angle of 72.12 (9)° between the planes through the CN₂S atoms and the 4-tolyl ring; an intra­molecular N–H⋯O hydrogen bond leads to an S(7) loop. In the crystal. hydroxyl-O—H⋯O(hydrox­yl) and hydroxyl-O—H⋯S(thione) hydrogen bonds give rise to a supra­molecular layer in the ab plane.

(N,N-Diiso­propyl­dithio­carbamato)tri­phenyl­tin(IV): crystal structure, Hirshfeld surface analysis and computational study

The tin coordination geometry in (C₆H₅)₃Sn[S₂CN(i-Pr)₂] is based on a tetra­hedron but the geometry of the C₃S donor set is distorted by the close proximity of the second thione-S atom. In the crystal, weak C—H⋯C inter­actions link mol­ecules into centrosymmetric dimers.

The crystal structure of ((cyclo­hexyl­amino){(Z)-2-[(E)-5-meth­oxy-3-nitro-2-oxido­benzyl­idene-κO]hydrazin-1-yl­idene-κN²}methane­thiol­ato-κS)(di­methyl sulfoxide-κS)platinum(II): a supra­molecular two-dimensional network

The title complex consists of a Pt^II atom coordinated in a square-planar environment by a dimethyl sulfoxide mol­ecule and a thio­semicarbazone ligand. The overall conformation of the title complex is discussed and compared with related ligands. In the crystal, mol­ecules are assembled via hydrogen bonds and C–H⋯π inter­actions forming a two-dimensional network.

α-SrZn₅-Type solid solution, BaZn_2.6Cu_2.4

BaCu_2.6Zn_2.4 has an α-SrZn₅-type structure. Although the Ba atom is larger than the Sr atom, the cell volume of title compound is smaller than that of α-SrZn₅. This can be attributed to the partial substitution of Cu atoms with Zn atoms, and the average Ba—Zn/Cu distance becomes shorter than the Sr—Zn distance.

Twelve 4-(4-meth­oxy­phen­yl)piperazin-1-ium salts containing organic anions: supra­molecular assembly in one, two and three dimensions

In twelve 4-(4-meth­oxy­phen­yl)piperazin-1-ium salts containing organic anions, the hydrogen-bonded supra­molecular assembly ranges from simple chains via chains of rings and sheets to three-dimensional framework structures.

Crystal structure and Hirshfeld surface analysis of bis­[hydrazinium(1+)] hexa­fluorido­silicate: (N₂H₅)₂SiF₆

The title compound is a salt formed by a hydrazinium (1+) cation and a hexa­fluorido­silicate anion inter­connected by N—H⋯N and N—H⋯F hydrogen bonds.

Crystal structure and Hirshfeld surface analysis of 2,2′′′,6,6′′′-tetra­meth­oxy-3,2′:5′,3′′:6′′,3′′′-quaterpyridine

The title 2,3′-bi­pyridine-based quaterpyridine derivative has a linear geometry. The pyridine rings are tilted slightly with respect to each other. In the crystal, π–π stacking and weak C—H⋯π inter­actions lead to formation of a two-dimensional layer structure.

Crystal structure and Hirshfeld surface analysis of 3-(cyclo­propyl­meth­oxy)-4-(di­fluoro­meth­oxy)-N-(pyridin-2-ylmeth­yl)benzamide

The title N-(pyridin-2-ylmeth­yl)benzamide derivative, crystallizes with two independent mol­ecules (A and B) in the asymmetric unit, which differ essentially in the orientation of the pyridine ring with respect to the benzene ring, with the two rings being inclined to each other by 53.3 (2) and 72.9 (2)° in mol­ecules A and B, respectively.

The crystal structures and Hirshfeld surface analysis of 6-(naphthalen-1-yl)-6a-nitro-6,6a,6b,7,9,11a-hexa­hydro­spiro­[chromeno[3′,4′:3,4]pyrrolo­[1,2-c]thia­zole-11,11′-indeno­[1,2-b]quinoxaline] and 6′-(naphthalen-1-yl)-6a′-nitro-6′,6a′,6b′,7′,8′,9′,10′,12a′-octa­hydro-2H-spiro­[ace­naphthyl­ene-1,12′-chromeno[3,4-a]indolizin]-2-one

The crystal structures of the title spiro derivatives are described and the analysis of the inter­molecular contacts in the crystals using Hirshfeld surface analysis and two-dimensional fingerprint plots is reported.

Crystal structures of three hexa­kis­(fluoroar­yloxy)cyclo­triphosphazenes

The syntheses and crystal structures of three cyclo­triphosphazenes, all with fluorinated ar­yloxy side groups that generate different steric characteristics are reported.

Crystal structure and Hirshfeld surface analysis of 2-[(1,3-benzoxazol-2-yl)sulfan­yl]-N-(2-meth­oxy­phen­yl)acetamide

In the title compound, there are two intra­molecular N—H⋯O and N—H⋯N hydrogen bonds, forming S(5) and S(7) ring motifs, respectively. In the crystal, pairs of C—H⋯O hydrogen bonds link mol­ecules into inversion dimers with (14) ring motifs, stacked along the b-axis direction. The inversion dimers are linked by C—H⋯π and π–π-stacking inter­actions, forming a three-dimensional network.

Crystal structure of poly[[di­aqua­tetra-μ₂-cyanido-iron(II)platinum(II)] acetone disolvate]

In the title polymeric complex, the tetra­cyano­platinate anions bridge the Fe^II cations to form infinite two-dimensional layers that propagate along the bc plane. Two guest mol­ecules of acetone per Fe^II are located between the layers. These guest acetone mol­ecules inter­act with the coordinated water mol­ecules by O—H⋯O hydrogen bonds.

In situ deca­rbonylation of N,N-di­methyl­formamide to form di­methyl­ammonium cations in the hybrid framework compound {[(CH₃)₂NH₂]₂[Zn{O₃PC₆H₂(OH)₂PO₃}]}_n

In the title hybrid organic–inorganic compound, the (CH₃)₂NH₂⁺ cations inter­act with the zinc–phospho­nate framework via N—H⋯O hydrogen bonds. The (CH₃)₂NH₂⁺ cations were formed by the in situ deca­rbonylation of the N,N-di­methyl­formamide (DMF) solvent.

Crystal structure and Hirshfeld surface analysis of 3-amino-5-phenyl­thia­zolidin-2-iminium bromide

In the crystal of the title salt, the cations and anions are linked via N—H⋯Br hydrogen bonds to form a three-dimensional network.

Crystal structure of tetra­kis­(tetra­hydro­furan-κO)bis­(tri­fluoro­methane­sulfonato-κO)iron(II)

The title high-spin iron(II) complex is six-coordinated with two tri­fluoro­methane­sulfonato and four tetra­hydro­furan ligands. It is isostructural with the corresponding Co, Ni and Zn complexes known from the literature.

Crystal structures of 3-chloro-2-nitro­benzoic acid with quinoline derivatives: 3-chloro-2-nitro­benzoic acid–5-nitro­quinoline (1/1), 3-chloro-2-nitro­benzoic acid–6-nitro­quinoline (1/1) and 8-hy­droxy­quinolinium 3-chloro-2-nitro­benzoate

The structures of the two isomeric hydrogen-bonded 1:1 co-crystals of 3-chloro-2-nitro­benzoic acid with 5-nitro­quinoline and 6-nitro­quinoline, and the 1:1 salt of 3-chloro-2-nitro­benzoic acid with 8-hy­droxy­qunoline have been determined at 190 K. In each crystal, the acid and base mol­ecules are linked by a short O—H⋯N or N—H⋯O hydrogen bond.

Crystal structure of (15,20-bis­(2,3,4,5,6-penta­fluoro­phen­yl)-5,10-{(4-methyl­pyridine-3,5-di­yl)bis­[(sulfanediyl­methyl­ene)[1,1′-biphen­yl]-4′,2-di­yl]}porphyrinato)nickel(II) di­chloro­methane x-solvate (x > 1/2)

The title compound consists of discrete complexes with a square-pyramidal NiN₅ coordination polyhedron for the metal ions. The complexes are linked by C—H⋯F hydrogen bonds into chains propagating along [001].

Crystal structure and Hirshfeld surface analysis of N-(tert-but­yl)-2-(phenyl­ethyn­yl)imidazo[1,2-a]pyridin-3-amine

In the title compound, the phenyl ring of the phenyl-ethynyl substituent is inclined to the mean plane of the imidazo[1,2-a]pyridine moiety by 18.2 (1)°.

Crystal structures of two 4H-chromene derivatives: 2-amino-3-cyano-4-(3,4-di­chloro­phen­yl)-7-hy­droxy-4H-benzo[1,2-b]pyran 1,4-dioxane monosolvate and 2-amino-3-cyano-4-(2,6-di­chloro­phen­yl)-7-hy­droxy-4H-benzo[1,2-b]pyran

In the structures of two title compounds, the 4H-chromene derivative mol­ecules are linked by N—H⋯O and N—H⋯N hydrogen bonds, forming double layers or ribbons.

Crystal structures of two charge–transfer com­plexes of benzo[1,2-c:3,4-c′:5,6-c′′]tri­thio­phene (D_3h-BTT)

Benzo[1,2-c:3,4-c′:5,6-c"]tri­thio­phene (D_3h-BTT) is an easily prepared electron donor that readily forms charge–transfer complexes with organic acceptors. We report here two crystal structures of its charge–transfer complexes with 7,7,8,8-tetra­cyano­quinodi­methane (TCNQ) and buckminsterfullerene (C₆₀). The D_3h-BTT·TCNQ complex crystallizes with mixed layers of donors and acceptors, with an estimated degree of charge transfer at 0.09 e. In the D_3h-BTT·C₆₀·toluene complex, the central ring of BTT is `squeezed' by the C₆₀ mol­ecules from both faces. However, the degree of charge transfer is low.