Practical hints and tips for solution of pseudo-merohedric twins: three case studies

Structure solution for pseudo-merohedric twins having roughly equal individual volume fractions are described in detail via worked examples of varying complexity.

(3aS,4R,5R,6S,7aR)-4,5-Di­bromo-2-[4-(tri­fluoro­meth­yl)phen­yl]-2,3,3a,4,5,6,7,7a-octa­hydro-3a,6-ep­oxy-1H-isoindol-1-one: crystal structure and Hirshfeld surface analysis

In the crystal structure, mol­ecule pairs generate rings with (8) motifs by dimeric C—H⋯O hydrogen bonds. These pairs of mol­ecules form mol­ecular layers parallel to the (100) plane by C—H⋯π and C—Br⋯π inter­actions. Inter­layer van der Waals inter­actions stabilize the mol­ecular packing.

The crystal structures of three disordered 2-substituted benzimidazole esters

Three 2-substituted benzimidazole esters each exhibit different types of mol­ecular disorder and different patterns of supra­molecular assembly.

A new tetra­kis-substituted pyrazine carb­oxy­lic acid, 3,3′,3′′,3′′′-{[pyrazine-2,3,5,6-tetra­yltetra­kis(methyl­ene)]tetra­kis­(sulfanedi­yl)}tetra­propionic acid: crystal structures of two triclinic polymorphs and of two potassium–organic frameworks

The crystal structures of two triclinic polymorphs of a new tetra­kis-substituted pyrazine carb­oxy­lic acid, 3,3′,3′′,3′′′-[(pyrazine-2,3,5,6-tetra­yltetra­kis­(methyl­ene))tetra­kis­(sulfanedi­yl)]tetra­propionic acid, are reported, together with the crystal structures of two potassium-organic frameworks.

Crystal structure and Hirshfeld surface analysis of [2-(1H-benzimidazol-2-yl-κN³)aniline-κN]di­chlorido­zinc(II) N,N-di­methyl­formamide monosolvate

The asymmetric unit of the title complex contains one independent neutral complex mol­ecule, which consists of one zinc(II) ion, one bidentate ligand, and two chlorido ligands. The ligand consists of two moieties: benzimidazole and aniline. The Zn(II) ion adopts a distorted tetra­hedral coordination geometry. A Hirshfeld surface analysis was performed to qu­antify the inter­molecular inter­actions and help understand the overall packing nature of the title compound.

Crystal structure of (N¹,N³-bis­{[1-(4-meth­oxy­benz­yl)-1H-1,2,3-triazol-4-yl]methyl­idene}-2,2-di­meth­ylpropane-1,3-di­amine)­bis­(thio­cyanato)­iron(II)

The title charge-neutral complex shows a cis-arrangement of the thio­cyanate anions, with a severely distorted coordination polyhedron. The one-dimensional supra­molecular architecture of the lattice is formed by weak C⋯C/S/N inter­actions and weak C—H⋯O/C/S/N hydrogen bonds.

Lithium dipotassium citrate monohydrate, LiK₂C₆H₅O₇(H₂O)

The crystal structure of lithium dipotassium citrate has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques.

Different patterns of supra­molecular aggregation in three amides containing N-(benzo[d]thia­zol­yl) substituents

In three amides, each containing a N-(benzo[d]thia­zol­yl) substituent, different combinations of N—H⋯O, N—H⋯N, C—H⋯O and C—H⋯N hydrogen bonds and Br⋯Br inter­actions lead to supra­molecular assemblies in one, two and three dimensions.

Crystal structure and Hirshfeld surface analysis of 6-amino-8-phenyl-1,3,4,8-tetra­hydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarbo­nitrile

In the crystal of the title compound, the mol­ecules form dimers with centrosymmetric (12) motifs linked by pairwise N—H⋯N hydrogen bonds and C—H⋯N contacts connect these dimers into double layers.

Crystal structure and Hirshfeld surface analysis of 6-amino-8-(2,6-di­chloro­phen­yl)-1,3,4,8-tetra­hydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarbo­nitrile

In the crystal structure of the title compound, inter­molecular N—H⋯N and C—H⋯N hydrogen bonds between the mol­ecules lead to sheets extending parallel to the (110) and (10) planes.

5-Meth­oxy-N,N-di-n-propyl­tryptamine (5-MeO-DPT): freebase and fumarate

The solid-state structure of the synthetic psychedelic 5-MeO-DPT is reported in its freebase form and as its fumarate salt.

Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-8-(4-chloro­phen­yl)-4-cyano-6-hy­droxy-1,6-di­methyl-5,6,7,8-tetra­hydro­isoquinolin-3-yl]sulfan­yl}-N-(4-chloro­phen­yl)acetamide

The cyclo­hexene ring of the tetra­hydro­iso­quinoline unit is non-planar. The two 4-chloro­phenyl groups extend away from one side of this unit while the hydroxyl and acetyl groups extend away from the opposite side. An intra­molecular O—H⋯O hydrogen bond fixes the rotational orientation of the acetyl group. In the crystal, N—H⋯O hydrogen bonds form chains of mol­ecules extending along the c-axis direction. Inversion-related chains pack to form layers parallel to the bc plane.

Crystal structure and Hirshfeld surface analysis of 4,5-di­bromo-2-(4-meth­oxy­phen­yl)-2,3,4,4a,5,6,7,7a-octa­hydro-1H-4,6-ep­oxy-1H-cyclo­penta­[c]pyridin-1-one

The title mol­ecule comprises a fused tricyclic system containing two five-membered rings (cyclo­pentane and tetra­hydro­furan) and one six-membered ring (tetra­hydro­pyridinone). In the crystal, mol­ecules are linked by inter­molecular C—H⋯O hydrogen bonds and C—H⋯π, C—Br⋯π and C⋯O inter­actions into double layers.

Crystal structure of tris­(2-di­cyclo­hexyl­phosphino-2′,6′-dimeth­oxy-1,1′-bi­phenyl-κP)-μ-oxoethenyl­idene-triangulo-trigold(I) bis­(tri­fluoro­methane­sulfon­yl)imide

The title compound contains a ketenyl­idene bridge that caps a tri-gold cluster. This is the first reported tri-gold ketenyl­idene with atomic distances indicative of bonding inter­action between the gold atoms.

Chiral crystallization of a zinc(II) complex

In this paper, we report on the chiral crystallization of achiral mol­ecules.

Crystal structures of (E)-2-amino-4-methyl­sulfanyl-6-oxo-1-(1-phenyl­ethyl­idene­amino)-1,6-di­hydro­pyrimidine-5-carbo­nitrile and (E)-2-amino-4-methyl­sulfanyl-6-oxo-1-[1-(pyridin-2-yl)ethyl­idene­amino]-1,6-di­hydro­pyrimidine-5-carbo­nitrile

The title compounds differ in the orientations of the phenyl (in 3a) or pyridyl (in 3b) groups. Classical hydrogen bonds involving the amino group lead to one- or two-dimensional packing patterns, respectively.

Crystal structure of 3,14-di­methyl-2,13-di­aza-6,17-diazo­niatri­cyclo­[16.4.0.0^7,12]do­cosane bis­(per­chlorate) from synchrotron X-ray data

In the title salt, C₂₀H₄₂N₄²⁺·2ClO₄⁻, the macrocyclic dication lies about an inversion center. In the crystal, the organic dication and perchlorate anions are linked through N—H⋯O, C—H⋯O and N—H⋯N hydrogen bonds, forming a three-dimensional network.

Crystal structure of Zn₂(HTeO₃)(AsO₄)

The crystal structure of Zn₂(HTeO₃)(AsO₄) consists of _∞²[ZnO_3/2(OH)_1/2O_1/1] layers extending parallel to (001) that are linked by [Te^IVO₃OH] and oxidoarsenate(V) groups.

Crystal structure, Hirshfeld surface analysis and inter­action energy calculation of 1-decyl-2,3-di­hydro-1H-benzimidazol-2-one

The title mol­ecule adopts an L-shaped conformation with a straight alkyl group. In the crystal, N—H⋯O hydrogen bonds form inversion dimers, which are connected into chains extending along the b-axis direction.

Structural study and Hirshfeld surface analysis of (Z)-4-(2-meth­oxy­benzyl­idene)-3-phenyl­isoxazol-5(4H)-one

The asymmetric unit of the title compound contains one mol­ecule and the mol­ecule adopts a Z configuration about the C=C bond. The crystal structure features C—H⋯O and C—H⋯N hydrogen bonds together with C—H⋯π contacts and π–π stacking inter­actions. The crystal packing was further investigated by Hirshfeld surface analysis and the included surface areas from the title compound and an isomeric form were also investigated.

Crystal structure of di­aqua­(3,14-di­ethyl-2,6,13,17-tetra­aza­tri­cyclo­[16.4.0.0^7,12]docosa­ne)copper(II) dichloride tetra­hydrate

In the title complex, [Cu(C₂₂H₄₄N₄)(H₂O)₂]Cl₂·4H₂O, the complex cation lies about an inversion center. The macrocyclic ring adopts a stable trans-III conformation. In the crystal, O—H⋯Cl, N—H⋯Cl and O—H⋯O hydrogen bonds connect the chloride anions, complex cation and water mol­ecules, forming a three-dimensional network.

Crystal structure of {N¹,N³-bis­[(1-tert-butyl-1H-1,2,3-triazol-4-yl)methyl­idene]-2,2-di­methyl­propane-1,3-di­amine}­bis­(thio­cyanato)­iron(II)

The title charge-neutral complex shows a cis-arrangement of the thio­cyanate anions, with a severely distorted coordination octa­hedron. The three-dimensional supra­molecular architecture of the lattice is formed by weak C—H⋯C/S/N hydrogen bonds.

Crystal structure and Hirshfeld surface analysis of ((S,S)-2,2′-{[(1,2-di­phenyl­ethane-1,2-di­yl)bis­[(aza­nium­ylyl­idene)methanylyl­idene]}bis­(6-meth­oxy­phenolato))trinitratosamarium(III)

The asymmetric unit of the title mononuclear ten-coordinated samarium chiral Schiff base complex prepared from o-vanillin, (1S,2S)-(−)-1,2-di­phenyl­ethyl­enedi­amine and samarium nitrate hexa­hydrate contains two crystallographically independent mol­ecules.

Mol­ecular structure of fac-[Mo(CO)₃(DMSO)₃]

The title compound fac-[Mo(CO)₃(DMSO)₃] was synthesized and crystallized as an alternative starting material for the more frequently used fac-[Mo(CH₃CN)₃(CO)₃]. The DMSO complex was first reported in 1959 and apparently never mentioned again afterwards. Its crystal structure remained unknown to date. The observed metrical parameters of the now presented structural X-ray diffraction analysis are correlated to FT–IR data and compared to related complexes. Packing patterns and inter­molecular non-classical hydrogen-bonding inter­actions are discussed.