Crystal structure of di­chlorido­bis­{μ-2-meth­oxy-6-[(methyl­imino)­meth­yl]phenolato}{2-meth­oxy-6-[(methyl­imino)­meth­yl]phenolato}cadmium(II)cobalt(III) monohydrate

Heterometallic Co/Cd solvatomorphs, which differ by half of the solvent water mol­ecule, show a remarkable variation in the cadmium coordination sphere.

Crystal structure and Hirshfeld surface analysis of tetra­aqua­bis­(isonicotinamide-κN¹)nickel(II) fumarate

In the crystal, the Ni^II complex cation and fumarate anion are located on individual inverse centers and linked via O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds.

Crystal structure of (E)-2,6-dimeth­oxy-4-{[(4-meth­oxy­phen­yl)imino]­meth­yl}phenol

The title mol­ecule is comprised of two non-coplanar benzene rings connected by an imino group in a trans-configuration. In the crystal, the mol­ecules are linked via O—H⋯N and C—H⋯O hydrogen bonds, forming chains along [101].

Crystal structure of 13-(E)-(2-amino­benzyl­idene)parthenolide

The title mol­ecule is composed of fused ten-, five- (lactone), and three-membered (epoxide) rings. The lactone ring shows a flattened envelope-type conformation and bears a 2-amino­benzyl­idene substituent that is disordered over two conformations. The ten-membered ring has an approximate chair–chair conformation. There are no conventional hydrogen bonds, but there are a number of weaker C—H⋯O-type inter­actions.

Synthesis, crystal structure and Hirshfeld analysis of a new crystalline modification of the radical ion salt octa­methyl­ene­tetra­thia­fulvalenium triiodide (OMTTF)I₃

A new crystalline phase of the radical ion salt octa­methyl­ene­tetra­thia­fulvalenium triiodide is reported. The synthesis in THF, the crystal structure and the Hirshfeld surface analysis are described and the new modification, designated as δ-(OMTTF⁺)(I₃⁻), is compared with the three previously known forms.

Crystal structures and Hirshfeld surfaces of four meth­oxy­benzaldehyde oxime derivatives, 2-MeO-XC₆H₃C=NOH (X = H and 2-, 3- and 4-MeO): different conformations and hydrogen-bonding patterns

The crystal structures of four (E) -meth­oxy­benzaldehyde oxime derivatives, namely (2-meth­oxy­benzaldehyde oxime, 1, 2,3-di­meth­oxy­benzaldehyde oxime, 2, 4-di­meth­oxy­benzaldehyde oxime, 3, and 2,5-di­meth­oxy­benzaldehyde oxime, 4, are discussed. The arrangements of the 2-meth­oxy group and the H atom of the oxime unit are s-cis in compounds 1–3, but in both independent mol­ecules of compound 4, the arrangements are s-trans. The primary inter­molecular O—H(oxime)⋯O(hy­droxy) hydrogen bonds generate C(3) chains in 1 and 2. In contrast, in compound 3, the O—H(oxime)⋯O(hy­droxy) hydrogen bonds generate symmetric (6) dimers. A more complex dimer is generated in 4 from the O—H(oxime)⋯O(hy­droxy) and C—H(2-meth­oxy)⋯O(hy­droxy) hydrogen bonds.

A new form of Cd₃TeO₆ revealing dimorphism

A new modification of Cd₃TeO₆, denoted as the β-form, has been structurally determined, adopting the rhombohedral Mg₃TeO₆ structure type.

Crystal structure of bis­[(S)-2-(2-hy­droxy­benzyl­amino)-4-methyl­penta­noato-κ²N,O¹](1,10-phenanthroline-κ²N,N′)cadmium dihydrate

The crystal structure of [Cd(C₁₃H₁₈NO₃)₂(C₁₂H₈N₂)] is non-centrosymmetric. Two complex mol­ecules with similar bond lengths and angles are present in the asymmetric unit, each exhibiting a distorted octa­hedral N₄O₂ coordination environment around the Cd^II ion.

Crystal structure and Hirshfeld surface analysis of (Z)-4-chloro-N′-(4-oxo­thia­zol­idin-2-yl­idene)benzene­sulfono­hydrazide monohydrate

The asymmetric unit contains two independent mol­ecules and two water mol­ecules. The central parts of both the mol­ecules are twisted as both mol­ecules are bent at both the S and N atoms. The crystal structure features N—H⋯N, N—H⋯O, C—H⋯O and O—H⋯O inter­molecular inter­actions. Two-dimensional fingerprint plots show that the largest contributions to the crystal stability come from O⋯H/H⋯O and H⋯H inter­actions.

Crystal structure of N-iso­propyl-N-(phen­yl)phenyl­glyoxyl­amide

The title compound, C₁₇H₁₇NO₂, was synthesized and its photoreactive properties in the crystalline state were investigated. A solid-state photoreaction did not occur because the reaction sites were too far apart in the mol­ecule.

Crystal structure and metabolic activity of 4-(thien-2-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexa­hydro­quinoline-3-carb­oxy­lic acid eth­oxy­carbonyl­phenyl­methyl­ester

In this condensed 1,4-di­hydro­pyridine derivative, which exhibits metabolism-regulating activity, the 1,4-di­hydro­pyridine ring adopts a flattened boat conformation while the cyclo­hexenone ring is in an envelope conformation. Mol­ecules in the crystal are assembled into chains along the a-axis direction via N—H⋯O hydrogen bonds.

Crystal structure and Hirshfeld analysis of 2-[bis­(1-methyl-1H-indol-3-yl)meth­yl]benzoic acid

In the title compound, the dihedral angles between the 1-methyl indole units (A and B) and the benzoic acid moiety (C) are A/B = 64.87 (7), A/C = 80.92 (8) and B/C = 75.05 (8)°. An intra­molecular C—H⋯O inter­action arising from the methyne group helps to establish the conformation. In the crystal, (8) carb­oxy­lic acid inversion dimers linked by pairs of O—H⋯O hydrogen bonds are observed.

Structure of 2-chloro-N-(p-tol­yl)propanamide

Two independent samples of the title compound were studied using Cu Kα and Mo Kα radiation as part of a continuous crystallization study. In the crystal, chains along the a axis are formed via N—H⋯O hydrogen bonds between acetamide groups, as well as C—H⋯O inter­actions. These chains arrange themselves into parallel running stacks which display weak C—Cl⋯O=Chalogen bonding as well as weak C—H⋯π inter­actions.

Crystal structure and optical spectroscopic analyses of (E)-3-(1H-indol-2-yl)-1-(4-nitro­phen­yl)prop-2-en-1-one hemihydrate

The title mol­ecule adopts an s-cis configuration with respect to the C=O and C=C bonds. The dihedral angle between the indole ring system and the nitro-substituted benzene ring is 37.64 (16)°. In the crystal, mol­ecules are linked by O—-H⋯O and N—H⋯O hydrogen bonds, forming chains along [010]. In addition, weak C—H⋯O, C—H⋯π and π–π inter­actions further link the structure into a three-dimensional network.

Crystal structure of the thalidomide analog (3aR*,7aS*)-2-(2,6-dioxopiperidin-3-yl)hexa­hydro-1H-iso­indole-1,3(2H)-dione

The title compound, C₁₃H₁₆N₂O₄, consists of a six-membered unsaturated ring bound to a five-membered pyrrolidine-2,5-dione ring and N-bound to a six-membered piperidine-2,6-dione ring and thus has the same basic skeleton as thalidomide, except for the six-membered unsaturated ring substituted for the aromatic ring.

Crystal structure and Hirshfeld surface analysis of di­methyl (3aS,6R,6aS,7S)-2-(2,2,2-tri­fluoro­acet­yl)-2,3-di­hydro-1H,6H,7H-3a,6:7,9a-di­epoxy­benzo[de]iso­quinoline-3a¹,6a-di­carboxyl­ate

In the mol­ecular structure of the title compound, two di­hydro­furan and two tetra­hydro­furan rings as well as one piperidine ring are fused together. In the crystal, mol­ecules are linked by C—H⋯O and C—H⋯F hydrogen bonds, forming a three-dimensional network.

Crystal structure of 5,15-di­hexyl-5,15-di­hydro­benzo[2,1-b:4,3-c′]dicarbazole hexane 0.375-solvate

In the title compound, two helicenes form a porous structure with mol­ecules of hexane inserted into the holes.

Crystal structure of (di­ethyl ether-κO)[5,10,15,20-tetra­kis­(2-iso­thio­cyanato­phen­yl)porphyrinato-κ⁴N]zinc di­ethyl ether solvate

The synthesis and crystal structure of 5,10,15,20-tetra­kis α,α,α,α 2-iso­thio­cyanato­phenyl zinc(II) porphyrin are reported. The crystal structure consists of discrete porphyrin complexes that are located on a twofold rotation axis with the Zn^II cation in a square-pyramidal coordination environment defined by the porphyrin N atoms at the basal sites and a diethyl ether mol­ecule at the apical site.

Crystal structure and Hirshfeld surface analysis of (E)-N′-benzyl­idene-4-chloro­benzene­sulfono­hydrazide and of its (E)-4-chloro-N′-(ortho- and para-methyl­benzyl­idene)benzene­sulfono­hydrazide derivatives

The crystal structures of (E)-N′-(benzyl­idene)-4-chloro­benzene­sulfono­hydrazide (I) and its ortho- and para-methyl-substituted benzyl­idene derivatives, (E)-N′-(2-methyl­benzyl­idene)-4-chloro-benzene­sulfono­hydrazide (II) and (E)-N′-(4-methyl­benzyl­idene)-4-chloro­benzene­sulfono­hydrazide (III), have been studied to investigate the effect of substitution on the structural and supra­molecular features of these compounds.

Crystal structures of three halide salts of L-asparagine: an isostructural series

The monohydrated chloride, bromide and iodide salt forms of the amino acid L-asparagine form an isostructural series.

The methanol sesquisolvate of sodium naproxen

A new solvatomorph of sodium naproxen with methanol as solvent is reported. The asymmetric unit comprises two formula units of sodium naproxen and three methanol mol­ecules.

Synthesis, crystallographic analysis and Hirshfeld surface analysis of 4-bromo-2-{[2-(5-bromo-2-nitro­phen­yl)hydrazin-1-yl­idene]meth­yl}-5-fluoro­phenol

The title compound is nearly planar with a dihedral angle of 10.6 (4)° between the two benzene rings.

The first spontaneous resolution of a sulfoxide: Dianin's compound analogue, (R)-4-(4-hy­droxy­phen­yl)-2,2,4-tri­methyl­thia­chroman-1-oxide

The single epimer of Dianin's compound analogue, (R)-4-(4-hy­droxy­phen­yl)-2,2,4-tri­methyl­thia­chroman-1-oxide, was prepared by multiple recrystallization and studied by X-ray diffraction.

Investigation of nitro–nitrito photoisomerization: crystal structures of trans-bis­(acetyl­acetonato-O,O′)(pyridine/4-methyl­pyridine/3-hy­droxy­pridine)nitro­cobalt(III)

Study of the crystal structures of the title compounds reveals that the solid-state photochemical nitro–nitrito linkage isomerization is restricted by inter­molecular C—H⋯O,O contacts in the 3-hy­droxy­pyridine phase.

Crystal structures of the [Ir^III{C(C₄H₆O₂)(dppm)-κ³P,C,O}(dppm)H](CF₃O₃S)₂ and [Ir^III{C(C₄H₆O₂)(dppm)-κ²P,C}(CO)(dppm)H](CF₃O₃S)₂ phosphorus ylide complexes, generated by a Wittig-type carbon–carbon coupling reaction of a carbodi­phospho­rane PCP ligand system

The reaction of [Ir^III{C(dppm)₂-κ³P,C,P′}ClH(NH₃C₂)]Cl with ethyl diazo­acetate, a well known C=C coupling reagent, leads to the formation of a C=C unit, accompanied by N₂ abstraction, and reorganization of a dppm subunit and, considered as a whole, to the transformation of the PCP pincer carbodi­phospho­rane system to a phospho­rus ylide ligand. After removal of the halogenides, the iridium center is stabilized by the carbonyl O atom through the formation of a five-membered chelate ring. A PCO pincer ligand system is thereby generated, which coordinates the iridium(III) atom threefold in a facial manner. The addition of carbon monoxide causes a replacement of the carbonyl O atom of the acetate subunit by a carbonyl ligand.

Crystal structure and Hirshfeld surface analysis of ethyl 2-{4-[(3-methyl-2-oxo-1,2-di­hydro­quinoxalin-1-yl)meth­yl]-1H-1,2,3-triazol-1-yl}acetate

The di­hydro­qinoxalinone portion of the mol­ecule is planar to within 0.0512 (12) Å. In the crystal, a combination of C—H⋯O and C—H⋯N hydrogen bonds together with slipped π-stacking and C—H⋯π(ring) inter­actions lead to the formation of chains extending along the c-axis direction. The chains are linked into layers parallel to the bc plane by sets of four C—H⋯O hydrogen bonds and the layers are tied together by complementary π-stacking inter­actions.

Crystal structure and thermal properties of bis­[μ-2-(meth­oxy­carbonyl­hydrazinyl­idene)acetato-κ³N¹,O:O]bis­[di­aqua­(thio­cyanato-κN)manganese(II)] tetra­hydrate

The title compound was prepared by a template method starting from manganese(II) nitrate with a Schiff base ligand. The product of condensation was between methyl carbazate and glyoxylic acid, and formed in situ in aqueous solution containing ammonium thio­cyanate. The manganese compound crystallized in the monoclinic space group P2₁/n and exists as a centrosymmetric dimer.

Synthesis and structural characterization of four di­chlorido­bis­(cyclo­propyl­alkynyl­amidine)­metal complexes

Transition-metal amidine complexes of the type MCl₂[c-C₃H₅—C≡C—C(NR′)(NHR′)]₂ (M = Mn, Fe, Co) are readily available by a two-step synthesis starting from cyclo­proplacetyl­ene.

Crystal structure of 1-butyl-3-{2-[(indan-5-yl)amino]-2-oxoeth­yl}-1H-imidazol-3-ium chloride

A new amide moiety bearing an imidazolium salt as precursor to an N-heterocyclic carbene was synthesized. The synthetic procedure, the compound's characterization and its crystal structure, including a comparison of geometrical parameters with related compounds, are reported and discussed.

Crystal structure and Hirshfeld surface analysis of (4Z)-1-butyl-4-(2-oxo­propyl­idene)-2,3,4,5-tetra­hydro-1H-1,5-benzodiazepin-2-one

The asymmetric unit of the title compound consists of two independent mol­ecules differing slightly in the conformations of the seven-membered rings and the butyl substituents.

Crystal structure and Hirshfeld surface analysis of (E)-1-[(4,7-di­methyl­quinolin-2-yl)methyl­idene]semicarbazide dihydrate

The semicarbazone derivative mol­ecule is almost planar. In the crystal, the mol­ecules are linked by O—H⋯O, N—H⋯O and O—H⋯N hydrogen bonds.

Crystal structure at 100 K of bis­[1,2-bis­(di­phenyl­phosphan­yl)ethane]­nickel(II) bis­(tri­fluoro­methane­sulfonate): a possible negative thermal expansion mol­ecular material

Description and comparison of the crystal structure of (Ni(1,2–bis­(di­phenyl­phosphan­yl)ethane)₂)(CF₃SO₃)₂ at 100 K with its nitrate and bromide analogues.

Crystal structure of bis­(diiso­propyl­ammonium) molybdate

The crystal structure of the title salt, (C₆H₁₆N)₂[MoO₄], results from N—H⋯O hydrogen-bonded rings formed through inter­connections between the (ⁱPr₂NH₂)⁺ cations and [MoO₄]²⁻ anions.

Crystal structure of [{FeCl₃}₂(μ-PC^HP)₂] [PC^HP = 1,3-bis­(2-di­phenyl­phosphanyleth­yl)-3H-imidazol-1-ium] with an unknown solvent

In the crystal structure of the title compound, binuclear centrosymmetric mol­ecules are present. The Fe^III cation exhibits a trigonal–bipyramidal environment, being coordinated by three Cl ligands in the equatorial plane and two P atoms of symmetry-related PC^HP ligands at the axial sites. The complex mol­ecules are linked into layers by inter­molecular C—H⋯Cl hydrogen bonding.