Crystal structure, Hirshfeld surface analysis and inter­action energy and DFT studies of (S)-10-propargyl­pyrrolo­[2,1-c][1,4]benzodiazepine-5,11-dione

The title compound consists of pyrrole and benzodiazepine units linked to a propargyl moiety, where the pyrrole and diazepine rings adopt half-chair and boat conformations, respectively. In the crystal, weak C—H_Bnz⋯O_Diazp and C—H_Proprg⋯O_Diazp (Bnz = benzene, Diazp = diazepine and Proprg = proparg­yl) hydrogen bonds link the mol­ecules into two-dimensional networks parallel to the bc plane, enclosing (28) ring motifs.

Crystal structure and Hirshfeld surface analysis of 3,6-bis­(pyrimidin-2-yl)-1,4-di­hydro-1,2,4,5-tetra­zine dihydrate

In the crystal of the title compound, the packing is driven by O—H⋯O, O—H⋯N and N—H⋯N hydrogen-bond inter­actions along with π–π stacking inter­actions.

Unexpected formation of a co-crystal containing the chalcone (E)-1-(5-chloro­thio­phen-2-yl)-3-(3-methyl­thio­phen-2-yl)prop-2-en-1-one and the keto–enol tautomer (Z)-1-(5-chloro­thio­phen-2-yl)-3-(3-methyl­thio­phen-2-yl)prop-1-en-1-ol

The crystallization of (E)-1-(5-chloro­thio­phen-2-yl)-3-(3-methyl­thio­phen-2-yl)prop-2-en-1-one furnished a superimposed co-crystal consisting of the expected chalcone and a minor component identified as (Z)-1-(5-chloro­thio­phen-2-yl)-3-(3-methyl­thio­phen-2-yl)prop-1-en-1-ol tautomer

Crystal structure of ethyl 2-(5-amino-1-benzene­sulfonyl-3-oxo-2,3-di­hydro-1H-pyrazol-2-yl)acetate

In the title compound, C₁₃H₁₅N₃O₅S, the two rings face each other in a `V′ form at the S atom, with one N—H⋯O=S and one C—H⋯O=S contact from the pyrazolyl substituents to the sulfonyl group. Two classical hydrogen bonds from the amine group, one of the form N—H⋯O=S and one N—H⋯O=C_oxo, link the mol­ecules to form layers parallel to the bc plane.

Crystal structure of 2-[bis­(benzylsulfanyl)methyl]-6-methoxyphenol

The title compound is an example of an ortho-vanillin-based functionalized di­thio­ether, which could be useful as a potential chelating ligand or bridging ligand for coordination chemistry. Its crystal structure was determined at 100 K. Both weak intra­molecular O—H⋯O and inter­molecular O—H⋯S hydrogen bonding can be observed.

Crystal structures of the recreational drug N-(4-meth­oxy­phen­yl)piperazine (MeOPP) and three of its salts

The hydrogen-bonded assemblies in N-(4-meth­oxy­phen­yl)piperazine and its 3,5-di­nitro­benzoate, picrate, and monohydrated 4-amino­benzoate salts are, respectively, one-, zero-, two- and three-dimensional.

Crystal structure and photoluminescent properties of bis­(4′-chloro-2,2′:6′,2′′-terpyrid­yl)cobalt(II) dichloride tetra­hydrate

In the title hydrated complex, [Co(C₁₅H₁₀ClN₃)₂]Cl₂·4H₂O, the complete dication is generated by symmetry. In the crystal, O—H⋯Cl and C—H⋯O hydrogen bonds link the components into (001) sheets. The complex exhibits blue-light emission.

The first coordination compound of 6-fluoro­nicotinate: the crystal structure of a one-dimensional nickel(II) coordination polymer containing the mixed ligands 6-fluoro­nicotinate and 4,4′-bi­pyridine

A one-dimensional nickel(II) coordination polymer with the mixed ligands 6-fluoro­nicotinate (6-Fnic) and 4,4′-bi­pyridine (4,4′-bpy), namely, [Ni(H₂O)₂(6-Fnic)₂(4,4′-bpy)·3H₂O]_n, (1), was prepared. The nickel(II) ion in 1 is octa­hedrally coordinated by the O atoms of two water mol­ecules, two O atoms from O-monodentate 6-fluoro­nicotinate ligands and two N atoms from bridging 4,4′-bi­pyridine ligands.

Crystal structure and Hirshfeld surface analysis of (C₇H₉N₄O₂)[ZnCl₃(H₂O)]

In the title mol­ecular salt, (C₇H₉N₄O₂)[ZnCl₃(H₂O)], the crystal packing exhibits O—H⋯O, O—H⋯Cl, N—H⋯O and N—H⋯Cl hydrogen bonds.

Redetermination of the crystal structure of R₅Si₄ (R = Pr, Nd) from single-crystal X-ray diffraction data

The crystal structures of praseodymium silicide (5/4), Pr₅Si₄, and neodymium silicide (5/4), Nd₅Si₄, were redetermined at higher precision. These compounds are confirmed to have the tetra­gonal Zr₅Si₄-type structure (space group: P4₁2₁2). The structure is built up by distorted body-centered cubes consisting of Pr(Nd) atoms, which are linked to each other by edge-sharing to form a three-dimensional framework. Silicon dimers are located within channels in this framework.

Bis(4-hy­droxy-N-iso­propyl-N-methyl­trypt­ammo­nium) fumarate: a new crystalline form of miprocin

A new form of the synthetic psychedelic miprocin, a psilocin derivative, is reported. The title compound has a single protonated tryptammonium cation and one half of a fumarate in the asymmetric unit. The ions are held together in an elaborate set of rings and chains along (110).

A redetermination of the crystal structure of the mannitol complex NH₄[Mo₂O₅(C₆H₁₁O₆)]·H₂O: hydrogen-bonding scheme and Hirshfeld surface analysis

The redetermined structure of the title compound, [H₄N][C₆H₁₁Mo₂O₁₁]· H₂O, was obtained from an attempt to prepare a glutamic acid complex from the [Co₂Mo₁₀H₄O₃₈]⁶⁻ anion.

Crystal structure of 1,4,8,11-tetra­methyl-1,4,8,11-tetra­azonia­cyclo­tetra­decane bis­[chlorido­chromate(VI)] dichloride from synchrotron X-ray data

The asymmetric unit of the title compound, (C₁₄H₃₆N₄)[CrO₃Cl]₂Cl₂, contains one half-cation (completed by crystallographic inversion symmetry), one chloro­chromate anion and one chloride anion. In the crystal, N—H⋯Cl, C—H⋯Cl and C—H⋯O hydrogen bonds connect the organic cations, chloro­chromate and chloride anions, forming a three-dimensional network.

Different packing motifs in the crystal structures of three mol­ecular salts containing the 2-amino-5-carb­oxy­anilinium cation: C₇H₉N₂O₂⁺·Cl⁻, C₇H₉N₂O₂⁺·Br⁻ and C₇H₉N₂O₂⁺·NO₃⁻·H₂O

The title mol­ecular salts containing the same cation accompanied by different simple anions show quite different inter­molecular connectivities.

Crystal structure of (4-chloro­phen­yl)(4-methyl­piperidin-1-yl)methanone

The title compound forms triclinic crystals in which the methyl­piperidine ring is in its stable chair conformation. The dihedral angle between the mean planes of the benzene ring and that of the twisted piperidine ring is 39.89 (7)°. In the crystal, weak C—H⋯O inter­actions link the mol­ecules into infinite chains along the a-axis direction.

Silver(I) nitrate two-dimensional coordination polymers of two new pyrazine­thio­phane ligands: 5,7-di­hydro-1H,3H-dithieno[3,4-b:3′,4′-e]pyrazine and 3,4,8,10,11,13-hexa­hydro-1H,6H-bis­([1,4]di­thio­cino)[6,7-b:6′,7′-e]pyrazine

On reaction with silver nitrate the new pyrazine­thio­phanes, 5,7-di­hydro-1H,3H-dithieno[3,4-b:3′,4′-e]pyrazine and 3,4,8,10,11,13-hexa­hydro-1H,6H-bis­([1,4]di­thio­cino)[6,7-b:6′,7′-e]pyrazine, both form two-dimensional coordination polymers.

Crystal structures of trans-acetyl­dicarbon­yl(η⁵-cyclo­penta­dien­yl)(1,3,5-tri­aza-7-phosphaadamantane)molybdenum(II) and trans-acetyl­dicarbon­yl(η⁵-cyclo­penta­dien­yl)(3,7-di­acetyl-1,3,7-tri­aza-5-phosphabi­cyclo­[3.3.1]nona­ne)molyb­den­um(II)

Solid-state structures of the title compounds are presented to show the relative effects of 1,3,5-tri­aza-7-phosphaadamantane (PTA) and 3,7-diacetyl-1,3,7-tri­aza-5-phosphabi­cyclo­[3.3.1]nonane (DAPTA) ligands on the mol­ecular and extended structure.

Synthesis and crystal structures of two 1,3-di(alk­yloxy)-2-(methyl­sulfan­yl)imidazolium tetra­fluorido­borates

In both structures, the alk­yloxy and methyl­sulfanyl groups are rotated out of the plane of the respective heterocyclic ring.

Intra­molecular 1,5-S⋯N σ-hole inter­action in (E)-N′-(pyridin-4-yl­methyl­idene)thio­phene-2-carbohydrazide

The hydrazide-hydrazone forms inverse dimers via hydrogen bonding, but its conformation is defined by the presence of an intra­molecular chalcogen bond. Electrostatic forces dominate in the crystal packing and give rise to a layered supra­molecular structure.

Crystal structure of (R,S)-2-hy­droxy-4-(methyl­sulfan­yl)butanoic acid

Me­thio­nine hy­droxy analogue, a common poultry feed supplement, has been obtained in crystalline form for the first time. The asymmetric unit contains two conformationally unequal mol­ecules that are involved in a two-dimensional inter­molecular hydrogen-bonding network.

Structural investigation of methyl 3-(4-fluoro­benzo­yl)-7-methyl-2-phenyl­indolizine-1-carboxyl­ate, an inhibitory drug towards Mycobacterium tuberculosis

The structural analysis of a phenyl­indolizine-based drug, namely methyl 3-(4-flurobenzo­yl)-7-methyl-2-phenyl­indolizine-1-carboxyl­ate (I) was carried out; this drug shows an inhibitory action towards mycobacterium tuberculosis. The inter­molecular inter­actions at play were characterized via Hirshfeld surface analysis and fingerprint plots, highlighting the evident role of C—H⋯O, C—H⋯F and C—H⋯π inter­actions in the formation of the observed crystal structure.

Crystal structure and Hirshfeld surface analysis of 2-amino-3-hy­droxy­pyridin-1-ium 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxa­thia­zin-3-ide

In the crystal of the title compound, C₉H₁₁N₃O₅, the 2-amino-6-hy­droxy­pyridin-1-ium cations and 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxa­thia­zin-3-ide anions are held together through N—H⋯O, N—H⋯N, O—H⋯O and C—H⋯O hydrogen bonds.

Crystal structure and Hirshfeld surface analysis of 3,4-di­hydro-2H-anthra[1,2-b][1,4]dioxepine-8,13-dione

The dihedral angle between the mean plane of the anthra­quinone ring system and the dioxepine ring in the title compound is 16.29 (8)°. The packing is consolidated by C—H⋯O, π–π and C=O⋯π inter­actions.

Crystal structure of a new phen­yl(morpholino)methane­thione derivative: 4-[(morpholin-4-yl)carbo­thioyl]benzoic acid

The first mol­ecular compound synthesized and crystallized in Benin is reported. This work was carried out during the first crystallographic training session at the X-TechLab in Sèmè City, organized within the IUCr–UNESCO OpenLab framework.

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

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

Norpsilocin: freebase and fumarate salt

The solid-state structure of the `magic mushroom' natural product norpsilocin is reported, as well as the synthesis and structure of its fumarate salt.

Crystal structure, Hirshfeld surface analysis and computational study of 2-chloro-N-[4-(methyl­sulfan­yl)phen­yl]acetamide

In the title compound, the amide functional group –C(=O)NH– adopts a trans conformation with the four atoms nearly coplanar. This conformation promotes the formation of a C(4) hydrogen-bonded chain propagating along the [010] direction.