Ba₂VO₄Br

The title compound, Ba₂VO₄Br, crystallizes in the ortho­rhom­bic space group Pbcm. Its crystal structure is isotypic with the structure of chlorspodiosite, Ca₂PO₄Cl.

Di­chlorido­(o-phenyl­enedi­amine)­palladium(II)

In the crystal structure of the title compound, planar [PdCl₂{(C₆H₄)(NH₂)₂}] mol­ecules are stacked into columns along the c axis, suggesting Pd⋯Pd inter­actions.

Tetra­kis(μ-benzoato-κ²O:O′)bis­[(piperidine-κN)rhodium]

The dimeric rhodium(II) complex of [Rh₂(bzt)₄(pip)₂] is presented. The complex lies across an inversion centre with the unique Rh^II ion in a slightly distorted octa­hedral coordination environment.

cis,trans-Di­carbonyl­dichlorido­(1,10-phenanthroline-5,6-dione-κ²N,N′)ruthenium(II)

In the neutral Ru^II complex with 1,10-phenanthroline-5,6-dione, carbonyl and chloride ligands, the coordination sphere of the Ru^II atoms is that of a slightly distorted C₂N₂Cl₂ octa­hedron, with the Cl atoms in a trans and the CO ligands in a cis configuration.

trans-Bis(N-{2-[2-(3-methyl-1H-pyrazol-5-yl-κN²)acetamido-κO]­phen­yl}benzamide)bis­(per­chlor­ato-κO)copper(II)

The copper ion in the title complex adopts an axially elongated octa­hedral coordination geometry with the two bidentate organic ligands in equatorial positions and the two monodentate perchlorate ions in axial sites. Inter­molecular N—H⋯O and C—H⋯O hydrogen bonds lead to the formation of layers parallel to (101).

Di­bromido­(N-phenyl­benzamidine-κN′)tin(II)

The asymmetric unit of the title compound contains an amidinate ligand and tin(II) bromide. The crystal structure features N—H⋯Br hydrogen bonds.

1-(3-Phenyl-1H-pyrazol-5-yl)-1,2,3,4-tetra­hydro­quinoxaline-2,3-dione

In the crystal, mol­ecules are connected by bifurcated N—H⋯(N,O) and N—H⋯(O,O) hydrogen bonds, generating (100) sheets.

4-Methyl-3,4-di­hydro-2H-1,4-benzo­thia­zin-3-one

The crystal packing consists of bilayers parallel to (001) generated by three C—H⋯O hydrogen bonds.

(Z)-2-(4-Meth­oxy­anilino)-1,4-di­phenyl­but-2-ene-1,4-dione

In the title compound, the mean plane of the meth­oxy­phenyl ring makes dihedral angles of 51.63 (8) and 50.86 (8)° with the terminal phenyl rings.. The crystal structure features C—H⋯O hydrogen bonds.

3-Chloro-6-nitro-1-[(1-octyl-1H-1,2,3-triazol-4-yl)meth­yl]-1H-indazole

The asymmetric unit of the title compound consists of two independent mol­ecules. In the crystal, C—H⋯X (X = Cl, N, O) hydrogen bonds and C—H⋯π and π-stacking inter­actions are observed: together these generate a three-dimensional network.

(E)-3-(2,3-Di­chloro­phen­yl)-1-phenyl­prop-2-en-1-one

In the crystal, mol­ecules are linked via pairs of weak C—H⋯O hydrogen bonds, forming the inversion dimers with (10) ring motifs.

3-Hy­droxy-3-(2-oxo-2,3-di­hydro-1H-indol-3-yl)-2,3-di­hydro-1H-indol-2-one

The indolinone moieties are nearly planar and an intra­molecular C=O⋯π inter­action between the carbonyl group of one indolin-2-one system and the five-membered ring of the other helps to determine the mol­ecular conformation. N—H⋯O hydrogen bonds generate zigzag chains of mol­ecules running parallel to the b-axis direction that form sheets parallel to (001) through pairwise O—H⋯O hydrogen bonds and complementary π–π stacking between the indolinone ring systems.

3-[(3,5-Di­methyl-1H-pyrazol-1-yl)meth­yl]-4-(4-methyl­phen­yl)-4,5-di­hydro-1H-1,2,4-triazole-5-thione

The `pincer' conformation adopted by the title mol­ecule is due in part to two intra­molecular C—H⋯π(ring) inter­actions. Pairwise N—H⋯N hydrogen bonds link mol­ecules into dimers which are then formed into a three-dimensional net through three sets of C—H⋯S hydrogen bonds and a set of C—H⋯π(ring) inter­actions.

4-Iodo-N-(phenyl­sulfon­yl)benzamide hemihydrate

There are two organic mol­ecules and one water mol­ecule in the asymmetric unit of the title compound. The mol­ecules are connected through a water mol­ecule via N—H⋯O and O—H⋯O hydrogen bonds.

N-[(3-Bromo-1-phenyl­sulfonyl-1H-indol-2-yl)meth­yl]-4-fluoro­aniline

In the title compound, the indole ring system makes dihedral angles of 87.24 (1) and 77.58 (1)° with the fluoro­benzene and phenyl rings, respectively. The mol­ecular structure is stabilized by a C—H⋯O and a C—H⋯Br intra­molecular hydrogen bond, which generate S(6) and S(8) ring motifs, respectively.

3-Methyl-4,5,6,7,8,9-hexa­hydro­cyclo­octeno-1,2,3-selena­diazo­lium iodide–tri­chloro­methane (4/1)

The asymmetric unit contains four very similar ion pairs and one solvent mol­ecule. In the crystal, layers of parallel chloro­form-filled channels formed by two different ion pairs alternate with layers formed by the other two ion pairs.

3,5-Di­amino-4H-1,2,4-triazol-1-ium 4-nitro­benzoate dihydrate

In the title crystal, 3,5-di­amino-4H-1,2,4-triazol-1-ium cations, 4-nitro­benzoate anions and water mol­ecules are linked by N—H⋯O, N—H⋯N, O—H⋯O, C—H⋯O and π–π inter­actions to form layers parallel to (01).

1,1′-{(1E,1′E)-[Octane-1,8-diylbis(aza­nylyl­idene)]bis­(methanylyl­idene)}bis­(naphthalen-2-ol) in the zwitterionic form

In the solid state structure of the title compound, the N atoms are protonated and the C—O⁻ bond lengths are 1.265 (2) Å, hence the compound crystallizes as a double zwitterion, with intra­molecular N—H⋯O hydrogen bonds forming S(6) ring motifs. The whole mol­ecule is generated by twofold rotational symmetry, with the twofold axis bis­ecting the central –CH₂—CH₂– bond of the bridging octane chain.

5-{[5-(4-Chloro­phen­yl)-3-methyl-1H-pyrazol-1-yl]meth­yl}-1,3,4-oxa­diazole-2(3H)-thione

In the crystal of the title compound, mol­ecules are linked by pairwise N—H⋯N and C—H⋯N hydrogen bonds, forming ribbons running along the a-axis direction. The ribbons are connected by C—H⋯Cl hydrogen bonds, forming a three-dimensional supra­molecular structure.

2,5-Bis[(3,3,4,4,5,5,6,6,7,7,8,8,8-trideca­fluoro­oct­yl)sulfan­yl]-1,3,4-thia­diazole

The mol­ecules of the title compound exhibit twofold rotational symmetry, and the fluoro­carbon chains adopt helical conformation.

Ethyl 3-[3-amino-4-methyl­amino-N-(pyridin-2-yl)benzamido]­propano­ate

In the crystal of the title compound, mol­ecules are linked by N—H⋯O hydrogen bonds and C—H⋯π inter­actions, forming slabs parallel to the ac plane.

4-(3-Methyl­phen­yl)-3-[(3-methyl-5-phenyl-1H-pyrazol-1-yl)meth­yl]-4,5-di­hydro-1H-1,2,4-triazole-5-thione

The title compound, C₂₀H₁₉N₅S, adopts a `contorted' conformation: the dihedral angle between the heterocyclic rings is 86.54 (6)°.

2-(5-Methyl-1-benzo­furan-3-yl)-N-(2-phenyl­eth­yl)acetamide

The title compound is non-planar with the phenyl ring of the phenethyl­acetamide residue is inclined to the benzo­furan ring system by 84.8 (3)°. In the crystal, N—H⋯O hydrogen bonds together with π–π stacking inter­actions, stabilize the structure.

Patchouli alcohol: 4α,8aβ,9,9-tetra­methyl-3,4,4aβ,5,6β,7,8,8a-octa­hydro-1,6-methano­naphthalen-1β(2H)-ol

In the crystal of the title compound, mol­ecules are linked by O—H⋯O hydrogen bonds, forming a trimer with an (6) ring motif.

L-Glutaminium 4-methyl­benzene­sulfonate

The asymmetric unit of the title salt contains two glutaminium cations and two 4-methyl­benzene­sulfonate anions. The crystal packing features weak inter­molecular C—H⋯O, O—H⋯O and N—H⋯O hydrogen bonds.

(E)-2-{[(5-Chloro-2-meth­oxy­phen­yl)imino]­meth­yl}-4-nitro­phenol

The title mol­ecule is a Schiff base. It is approximately planar, with the highest deviation from planarity of 0.096 (4) Å for the methyl C atom of the meth­oxy group.

2-(2-Chloro­benzo­yl)-1-(3,4-di­meth­oxy­phen­yl)-3-iodo­quinolin-4(1H)-one

The iodo­quinolinyl moiety (r.m.s. deviation = 0.044 Å) makes dihedral angles of 87.44 (10) and 88.64 (10)° with the chloro- and meth­oxy-substituted benzene rings, respectively. The crystal features relatively strong meth­oxy­benzene-C—H⋯O(quinolin­yl) hydrogen bonds, leading to helical supra­molecular chains along the a-axis direction. Additional C—H⋯O inter­actions along with π-stacking consolidate the three-dimensional mol­ecular packing.

2-(4-Methyl­phen­yl)-2-oxo­ethyl 3,4-di­meth­oxy­benzoate

In the title compound, the dihedral angle between the mean planes of the two aromatic rings is 66.55 (8)°. The crystal packing features by inter­molecular C—H⋯O contacts.

Ethyl (E)-2-(2,7-di­methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-4-yl­idene)acetate

The title pyran­opyran derivative is planar, with an r.m.s. deviation of 0.042 Å. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, involving the same acceptor atom and enclosing an (6) ring motif, forming chains propagating along [001].

(2E,2′E)-1,1′-(1,4-Phenyl­ene)bis­[3-(3-chloro­phen­yl)prop-2-en-1-one]

The structure of the title bis-chalcone derivative, which has crystallographic mirror symmetry, is reported.

1-[(1R,2S,4R,7S)-3,3-Di­chloro-4,11,11-tri­methyl­tri­cyclo[5.4.0.0^2,4]undecan-7-yl]ethanone

In the crystal, the asymmetric unit contains two independent mol­ecules with almost identical conformations.

(S)-3-[(S)-5-(4-Fluoro­phen­yl)-5-hy­droxy­penta­noyl]-4-phenyl­oxazolidin-2-one 0.67-hydrate

The mol­ecular and crystal structures of the title hydrated oxazolidinone derivative is reported. The two carbonyl groups are oriented anti to one another. In the crystal, O—H⋯O, C—H⋯O and C—H⋯F hydrogen bonds generate a three-dimensional supra­molecular architecture.

(E)-2-({[3-Benzyl­sulfanyl-5-(p-tol­yl)-4H-1,2,4-triazol-4-yl]imino}­meth­yl)phenol

In the title 1,2,4-triazole–thione derivative, the three aryl rings are inclined to the 1,2,4-triazole ring by 88.66 (8), 24.48 (8) and 17.97 (7)°. In the crystal, mol­ecules are linked by O—H⋯N hydrogen bonds, forming chains propagating along the b-axis direction.

1,3,5-Tri­chloro-2,4,6-tris­(di­chloro­meth­yl)benzene

The asymmetric unit of the title compound, C₉H₃Cl₉, contains one mol­ecule. Two slightly different conformations with nearly C_3 h symmetry are mutually disordered in a 1:1 ratio. This disorder enhances the overall structural symmetry to D_3h.

Piperazine-1,4-diium bis­(3-carb­oxy-2,3-di­hydroxy­propano­ate)

The asymmetric unit of the title salt comprises one half of the piperazine-1,4-diium dication lying on a twofold rotation axis and one 3-carb­oxy-2,3-di­hydroxy­propano­ate anion.

5-Methyl­benzo[d][2,1,3]selena­diazole

In the crystal packing of the title compound, C₇H₆N₂Se, the mol­ecules are arranged in rods along the b axis and form dimeric units due to inter­molecular Se⋯N contacts of 2.982 (2) Å. The mol­ecules are further linked by weak π–π stacking inter­actions between the 2,1,3-selena­diazole and six-membered aromatic rings [centroid–centroid distance = 3.8509 (11) Å abd ring slippage = 1.539 (3) Å].

{(3S,5R)-5-(2,4-Di­fluoro­phen­yl)-5-[(1H-1,2,4-triazol-1-yl)meth­yl]tetra­hydro­furan-3-yl}methyl 4-methyl­benzene­sulfonate

The mol­ecular and crystal structure of the title triazole derivative is reported. In the crystal, mol­ecules are linked by weak C—H⋯O and C—H⋯F hydrogen bonds, forming a three-dimensional supra­molecular structure.

(2E,2′E)-3,3′-(1,4-Phenyl­ene)bis­[1-(4-fluoro­phen­yl)prop-2-en-1-one]

The structure of the title bis-chalcone derivative, which has crystallographic inversion symmetry, is reported. The crystal structure features C—H⋯O and C—H⋯F hydrogen bonds.

(E)-3-(3-Methyl­thio­phen-2-yl)-1-p-tolyl­prop-2-en-1-one

In the crystal, mol­ecules are linked via pairs of C—H⋯O hydrogen bonds, forming inversion dimers with (16) ring motifs.

(E)-1-[2-(3,4-Di­methyl­phen­yl)diazen-2-ium-1-yl]naphthalen-2-olate

The title zwitterion features an intra­molecular N—H⋯O hydrogen bond. In the crystal, aromatic π–π stacking occurs [shortest centroid–centroid distance = 3.574 (3) Å] and C—H⋯O inter­actions are also observed.

(4Z)-4-[1-(2-Amino­anilino)ethyl­idene]-3-methyl-1-phenyl-4,5-di­hydro-1H-pyrazol-5-one

The mol­ecular and crystal structures of the title pyrazolone derivative are reported. The crystal packing features N—H⋯O, N—H⋯N and C—H⋯N hydrogen bonds and a π–π stacking inter­action.

(Z)-4,6-Di­chloro-N-(4-chloro­phen­yl)quinoline-3-carbimidoyl chloride

In the title imidoyl chloride, the dihedral angle between the 4,6-di­chloro­quinoline ring system and the 3-chloro­phenyl ring is 18.20 (4)°.

1,4-Di­methyl­pyridinium iodide

The title organic salt, synthesized by methyl­ating 4-picoline with methyl iodide, crystallized with three independent 1,4-di­methyl­pyridinium cations and three independent iodide anions in the asymmetric unit.

1,4-Bis(1H-1,2,4-triazol-1-yl)benzene

The complete mol­ecule of 1,4-bis­(1H-1,2,4-triazol-1-yl)benzene is generated by inversion symmetry.

3-Hy­droxy-2-[(4-hy­droxy­benz­yl)aza­nium­yl]propano­ate monohydrate

The title compound crystallizes as a hydrated zwiterion.

N-[(3aR*,3bS*)-1,3b,7,7-Tetra­methyl-3a,3b,4,5,6,7,7a,7b-octa­hydro-3H-cyclo­penta­[3,4]cyclo­buta[1,2]benzen-3a-yl]acetamide

The title compound is built up from a four-membered ring to which a six- and a five-membered ring are fused. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds, forming chains propagating along the b-axis direction.

(1S,2R,8R)-11-Amino-2,2-di­chloro-3,7,7,10-tetra­methyl­tri­cyclo­[6.4.0.0^1,3]dodec-10-en-9-one

In the crystal, the asymmetric unit contains two independent mol­ecules with an almost identical conformation.

(E)-1-(3-Bromo­phen­yl)-3-(4-nitro­phen­yl)prop-2-en-1-one

The mol­ecular and crystal structure of the title chalcone derivative is reported. In the crystal, mol­ecules are linked by weak hydrogen bonds, forming chains propagating along the c-axis direction.

N-{2-[2-(5-Methyl-1H-pyrazol-3-yl)acetamido]­phen­yl}benzamide monohydrate

The crystal structure of the title pyrazole derivative is stabilized by a variety of hydrogen bonds and two C—H⋯π(ring) contacts.

4-Methyl­anilinium 3-carb­oxy-4-hy­droxy­benzene­sulfonate

The cation is protonated at the amine N atom and the anion is deprotonated at the hy­droxy O atom of the sulfonate group. The crystal structure features N—H⋯O and O—H⋯O hydrogen bonds.

N-[5-(Di­phenyl­amino)­penta-2,4-diyn-1-yl]benzamide

The title compound is a di­acetyl­ene derivative. In the crystal, the mol­ecules are linked by C—H⋯π inter­actions, forming centrosymmetric dimers.

2,7-Di­bromo-10′H-spiro­[fluorene-9,9′-phenan­thren]-10′-one

The title racemic spiro compound, crystallizes with two independent mol­ecules (A and B) in the asymmetric unit in whch the mean plane of the phenanthrene unit is twisted by 82.38 (5) and 80.25 (5)° with respect to the mean plane of the fluorene unit. In the crystal, the A and B mol­ecules are linked by a pair of C—H⋯O hydrogen bonds, and a pair of short Br⋯O contacts [2.935 (2) Å], forming a centrosymmetric four-mol­ecule unit.

Cannabidiol revisited

A high-quality structure determination of cannabidiol was possible using the rather uncommon Cu Kβ wavelength radiation, and confirmed the absolute structure to be R,R.

5-[(Benzo[d][1,3]dioxol-5-yl)meth­yl]-3-[4-(pyridin-2-yl)phen­yl]-4,5-di­hydro­isoxazole

In the title compound, the benzodioxole and di­hydro­isoxazole units are bridged by a methyl­ene group. The di­hydro­isoxazole ring is syn-clinal with respect to the benzodioxole, while the pyridine is anti-periplanar to the adjacent benzene ring.

2,5-Dimeth­oxy-N-phenyl­benzene­sulfonamide

The title compound is L-shaped and the dihedral angle between the benzene rings is 89.17 (9)°.