Crystal structure of N-(di­phenyl­phosphor­yl)-2-meth­oxy­benzamide

In the title compound, C₂₀H₁₈NO₃P, the C=O and P=O groups of the carbacyl­amido­phosphate (CAPh) fragments are located in a synclinal position relative to each othe. The N—H group is involved in the formation of an intra­molecular hydrogen bond.

Crystal structure and Hirshfeld surface analysis of (2E)-3-(4-chloro-3-fluoro­phen­yl)-1-(3,4-di­meth­oxy­phen­yl)prop-2-en-1-one

The mol­ecule has an E configuration about the C=C bond and the carbonyl group is syn with respect to the C=C bond. In the crystal, the mol­ecules are connected into a tape structure by C—H⋯O and C—H⋯π inter­actions.

Structure and Hirshfeld surface analysis of the salt N,N,N-tri­methyl-1-(4-vinyl­phen­yl)methanaminium 4-vinyl­benzene­sulfonate

The mol­ecular and crystal structure of the salt N,N,N-trimethyl-1-(4-vinyl­phen­yl)methanaminium 4-vinyl­benzene­sulfonate is reported. A Hirshfeld surface analysis of the salt and its individual components is also presented.

Crystal structure, Hirshfeld surface analysis and inter­action energy and DFT studies of 5,5-di­phenyl-1,3-bis­(prop-2-yn-1-yl)imidazolidine-2,4-dione

The title mol­ecule consists of an imidazolidine unit linked to two phenyl rings and two prop-2-yn-1-yl moieties. The imidazolidine ring is oriented at dihedral angles of 79.10 (5) and 82.61 (5)° with respect to the phenyl rings, while the dihedral angle between the two phenyl rings is 62.06 (5)°. In the crystal, C—H_Prop⋯O_Imdzln (Prop = prop-2-yn-1-yl and Imdzln = imidazolidine) hydrogen bonds link the mol­ecules into infinite chains along the b-axis direction. Two weak C—H_Phen⋯π inter­actions are also observed.

Some chalcones derived from thio­phene-3-carbaldehyde: synthesis and crystal structures

A series of 3-(3-phenyl­prop-1-ene-3-one-1-yl)thio­phene derivatives containing –OH, –OCH₃, –OCH₂CH₃ and –Br at the para-position of the phenyl ring have been synthesized and their mol­ecular and crystal structures are reported.

Synthesis, crystal structure and Hirshfeld surface analysis of 2-chloro-3-[(E)-(2-phenyl­hydrazinyl­idene)meth­yl]quinoline

A new quinoline-based hydrazone compound, has been synthesized by a condensation reaction of 2-chloro-3-formyl­quinoline with phenyl­hydrazine. The quinoline ring system is essentially planar (r.m.s. deviation = 0.012 Å), and forms a dihedral angle of 8.46 (10)° with the phenyl ring substituent.

A new form of NaMnAsO₄

The new form of NaMnAsO₄ (denoted as β) crystallizes in the monoclinic crystal system and is isotypic with one form of NaCoPO₄ and with NaCuAsO₄.

Synthesis, characterization, and crystal structure of aqua­bis­(4,4′-dimeth­oxy-2,2′-bi­pyridine)[μ-(2R,3R)-tartrato(4−)]dicopper(II) octa­hydrate

The title compound crystallized from the mock-up of a typical electroless copper bath (ECB) as used to deposit copper on printed circuit boards, consisting of a copper(II) salt, soda lye, L-(+)-tartrate as a complexing agent, and 2,2′-bypyridine derivative as a stabilizer. Its layer-like crystal structure is dominated by extensive π stacking and classical hydrogen bonding.

Crystal structure and electrical resistance property of Rb_0.21(H₂O)_yWS₂

Determination of the crystal structure of Rb_0.21(H₂O)_yWS₂ is beneficial to understanding the topotactic reaction process to form metastable WS₂. The temperature dependence of the electrical resistance indicates that Rb_0.21(H₂O)_yWS₂ is semiconducting at 80-300 K.

Crystal structure and DFT study of benzyl 1-benzyl-2-oxo-1,2-di­hydro­quinoline-4-carboxyl­ate

In the title quinoline derivative, the two benzyl rings are inclined to the quinoline ring mean plane by 74.09 (8) and 89.43 (7)°.

Crystal structure of pirfenidone (5-methyl-1-phenyl-1H-pyridin-2-one): an active pharmaceutical ingredient (API)

The crystal structure of pirfenidone, [5-methyl-1-phenyl­pyridin-2(1H)-one], an active pharmaceutical ingredient (API) approved in Europe and Japan for the treatment of idiopathic pulmonary fibrosis (IPF), is reported here for the first time. It was crystallized from toluene by the temperature gradient technique, and crystallizes in the chiral monoclinic space group P2₁.

Crystal structure, DFT and MEP study of (E)-2-[(2-hy­droxy-5-meth­oxy­benzyl­idene)amino]­benzo­nitrile

The asymmetric unit contains two crystallographically independent mol­ecules in which the dihedral angles between the benzene rings are 13.26 (5) and 7.87 (5)°. An intra­molecular O—H⋯N hydrogen bonds results in the formation of an S(6) ring motif. In the crystal, mol­ecules are linked by weak C—H⋯O and C—H⋯N hydrogen bonds, forming layers parallel to (011). π–π stacking inter­actions complete the three-dimensional network.

Crystal structures of two bis-carbamoyl­methyl­phosphine oxide (CMPO) compounds

The crystal structures of two multidentate CMPO-containing organic ligands are described. Both compounds feature N—H⋯O hydrogen bonds in the solid state.

Synthesis and crystal structure of calcium hydrogen phosphite, CaHPO₃

The title compound is built up from CaO₇ polyhedra and HPO₃ pseudo tetra­hedra sharing corners and edges to generate a three-dimensional network.

Synthesis and crystal structure of a new hybrid organic–inorganic material containing neutral mol­ecules, cations and hepta­molybdate anions

In the crystal structure of hexa­kis­(2-methyl-1H-imidazol-3-ium) hepta­molybdate 2-methyl-1H-imidazole disolvate dihydrate,(C₄H₇N₂)₆[Mo₇O₂₄]·2C₄H₆N₂·2H₂O, [Mo₇O₂₄]⁶⁻ hepta­molybdate anions, 2-methyl­imidazolium cations, neutral 2-methyl­imidazole mol­ecules and water mol­ecules are linked through hydrogen bonds into a three-dimensional network.

Crystal structures and Hirshfeld surface analysis of [κ²-P,N-{(C₆H₅)₂(C₅H₅N)P}Re(CO)₃Br]·2CHCl₃ and the product of its reaction with piperidine, [P-{(C₆H₅)₂(C₅H₅N)P}(C₅H₁₁N)Re(CO)₃Br]

The reaction of the ligand di­pyridyl­phosphine with (Re(CO)₃(OC₄H₈)Br)₂ followed by crystallization in chloro­form leads to [κ²-P,N-{(C₆H₅)₂(C₅H₅N)P}Re(CO)₃Br]·2CHCl₃. Reaction of this complex with piperidine leads to partial decoordination of the 2-pyridyl­phosphine in the product, [P-{(C₆H₅)₂(C₅H₅N)P}(C₅H₁₁N)Re(CO)₃Br], which displays an intra­molecular hydrogen bond between the piperidine aminic hydrogen atom and the uncoordinated pyridyl group, with D⋯A = 2.992 (9) Å.

Inter­molecular hydrogen bonding in isostructural pincer complexes [OH-(^t-BuPOCOP^t-Bu)MCl] (M = Pd and Pt)

In the crystal structure of the isostructural title compounds [OH-(^t-BuPOCOP^t-Bu)PdCl] and [OH-(^t-BuPOCOP^t-Bu)PtCl] the M^II centres are coordinated in a distorted square-planar fashion by the pincer and the chloride ligand.

Crystal structures of trans-di­aqua­(3-R-1,3,5,8,12-penta­aza­cyclo­tetra­deca­ne)copper(II) isophthalate hydrates (R = benzyl or pyridin-3-ylmethyl)

The complex cations of the title compounds, (I) and (II), contain tetra­gonally distorted CuN₄O₂ octa­hedra with four N atoms of the aza­macrocyclic ligand in the equatorial planes and two O atoms of the water mol­ecules in the axial positions. In the crystals, the isophthalate counter-ions form layers as a result of O—H⋯O hydrogen bonds with the water mol­ecules, which are pillared with the macrocyclic cations and lie parallel to the (01) and (100) planes in (I) and (II), respectively.

Syntheses, crystal structures, and comparisons of rare-earth oxyapatites Ca₂RE₈(SiO₄)₆O₂ (RE = La, Nd, Sm, Eu, or Yb) and NaLa₉(SiO₄)₆O₂

X-ray powder diffraction was used to determine the structures of six different rare-earth oxyapatites that were shown to be isostructural.

Crystal structure and Hirshfeld surface analysis of N-(2-chloro­phenyl­carbamo­thio­yl)-4-fluoro­benzamide and N-(4-bromo­phenyl­carbamo­thio­yl)-4-fluoro­benzamide

The title compounds, C₁₄H₁₀ClFN₂OS (1) and C₁₄H₁₀BrFN₂OS (2), were synthesized by two-step reactions·In the crystal of 1, inversion dimers linked by pairs of N—H⋯S hydrogen bonds generate (8) loops. The extended structure of 2 features the same motif but an additional weak C—H⋯S inter­action links the inversion dimers into [100] double columns

Crystal structure and the DFT and MEP study of 4-benzyl-2-[2-(4-fluoro­phen­yl)-2-oxoeth­yl]-6-phenyl­pyridazin-3(2H)-one

The title pyridazin-3(2H)-one derivative, crystallizes with two independent mol­ecules in the asymmetric unit. The two mol­ecules differ essentially in the orientation of the benzyl ring with respect to the central pyridazine ring; this dihedral angle being 3.70 (9) ° in one mol­ecule and 10.47 (8) ° in the other.

(1R,2S,4r)-1,2,4-Tri­phenyl­cyclo­pentane-1,2-diol and (1R,2S,4r)-4-(2-meth­oxy­phen­yl)-1,2-di­phenyl­cyclo­pentane-1,2-diol: application as initiators for ring-opening polymerization of ∊-caprolactone

Achiral (1R,2S,4r)-1,2,4-tri­phenyl­cyclo­pentane-1,2-diol and (1R,2S,4r)-4-(2-meth­oxy­phen­yl)-1,2-di­phenyl­cyclo­pentane-1,2-diol form one-dimensional chains via O—H⋯O hydrogen bonding in their crystals. The diols may serve as precatalyst activators for ring-opening polymerization of cyclic esters.

Two new glaserite-type orthovanadates: Rb₂KDy(VO₄)₂ and Cs_1.52K_1.48Gd(VO₄)₂

The title compounds have the glaserite structure type. The DyO₆ or GdO₆ octa­hedra share their three six vertices with six VO₄ tetra­hedra, three of which are upward and the other three down. The remaining cations are localized between the sheets resulting from the tetra­hedra-octa­hedra linkage via common vertices.

Crystal structure, spectroscopic characterization and Hirshfeld surface analysis of trans-di­aqua­[2,5-bis­(pyridin-4-yl)-1,3,4-oxa­diazole]di­thio­cyanato­nickel(II)

The Ni^II atom in the mononuclear title complex has an almost regular octa­hedral N₄O₂ coordination geometry. In the crystal, the complex mol­ecules are linked in a three-dimensional network through strong O—H⋯N hydrogen bonds.

Synthesis, detailed geometric analysis and bond-valence method evaluation of the strength of π-arene bonding of two isotypic cationic prehnitene tin(II) complexes: [{1,2,3,4-(CH₃)₄C₆H₂}₂Sn₂Cl₂][MCl₄]₂ (M = Al and Ga)

The first main-group-metal–prehnitene π complexes have been obtained in form of the isotypic pair {[{1,2,3,4-(CH₃)₄C₆H₂}₂Sn₂Cl₂][MCl₄]₂}_x (M = Al, Ga) and crystal structure determinations thereof give strong evidence that a distorted η⁶ coordination mode, characterized by a small but significant ring slippage of ca 0.4 Å as well as a pronounced tilt of the plane of the arene ligand against the plane of the central (Sn₂Cl₂)²⁺ four-membered ring species, is an intrinsic feature of this kind of arene complexed dimeric chlorido­stannylene cation. Application of the bond-valence method in a indirect manner yields empirical bond valences of 0.38 and 0.37, respectively, which allow for classifying the metal–π-arene bonding as a strong non-covalent inter­action, which is in line with the expectation that [AlCl₄]⁻ is the slightly weaker coordinating anion as compared to [GaCl₄]⁻.

Crystal structure of hexa-μ-chlorido-μ₄-oxido-tetra­kis­{[1-(2-hy­droxy­eth­yl)-2-methyl-5-nitro-1H-imidazole-κN³]copper(II)} containing short NO₂⋯NO₂ contacts

The title tetra­nuclear cluster contains a tetra­hedral arrangement of copper(II) ions bonded to a central oxygen atom. The extended structure shows short O⋯N inter­actions between the nitro groups of adjacent clusters, which are oriented perpendicular to each other in a manner that has previously been described as an O_NO2⋯π(N)_NO2 inter­action.

Crystal structure and Hirshfeld surface analysis of di­iodido­{N′-[(E)-(phen­yl)(pyridin-2-yl-κN)methyl­idene]pyridine-2-carbohydrazide-κ²N′,O}cadmium(II)

The title compound contains two mol­ecules in the asymmetric unit: both feature a distorted square-pyramidal CdN₂OI₂ coordination polyhedron and an intra­molecular N—H⋯N hydrogen bond.

Crystal structure of (E)-N-cyclo­hexyl-2-(2-hy­droxy-3-methyl­benzyl­idene)hydrazine-1-carbo­thio­amide

The title Schiff base compound, consisting of a cyclo­hexane and a 2-hy­droxy-3-methyl­benzyl­idene ring bridged by a hydrazinecarbo­thio­amine moiety, crystallizes with two independent mol­ecules in the asymmetric unit. In the crystal, the mol­ecules are linked by N—H⋯S hydrogen bonds and C—H⋯π inter­actions, forming ribbons along the [010] direction.

Crystal structures of two Cu^II compounds: catena-poly[[chlorido­copper(II)]-μ-N-[eth­oxy(pyridin-2-yl)methyl­idene]-N′-[oxido(pyridin-3-yl)methyl­idene]hydrazine-κ⁴N,N′,O:N′′] and di-μ-chlorido-1:4κ²Cl:Cl-2:3κ²Cl:Cl-di­chlorido-2κCl,4κCl-bis­[μ₃-eth­oxy(pyridin-2-yl)methano­lato-1:2:3κ³O:N,O:O;1:3:4κ³O:O:N,O]bis­[μ₂-eth­oxy(pyridin-2-yl)methano­lato-1:2κ³N,O:O;3:4κ³N,O:O]tetracopper(II)

A linear polymeric Cu^II complex and a Cu^II open-cube complex were synthesized using the tridentate Schiff base ligand, {1-[1-(pyrid­yl)(2-eth­oxy­ethyl­idene)]-2-[(pyridin-3-yl)carbon­yl]}hydrazine and copper(II) acetate and their mol­ecular and crystal structures determined.

Mol­ecular and crystal structure of 5,9-di­methyl-5H-pyrano[3,2-c:5,6-c′]bis­[2,1-benzo­thia­zin]-7(9H)-one 6,6,8,8-tetroxide di­methyl­formamide monosolvate

The benzo­thia­zine skeleton is not planar, with a maximum deviation of 0.3154 (11) Å from the least-squares plane. The mol­ecule was expected to adopt mirror symmetry but slightly different conformational characteristics of the condensed benzo­thia­zine ring lead to point group symmetry 1.

5-Methyl-1,3-phenyl­ene bis­[5-(di­methyl­amino)­naphthalene-1-sulfonate]: crystal structure and DFT calculations

The title compound possesses crystallographically imposed twofold symmetry with the two C atoms of the central benzene ring and the C atom of its methyl substituent lying on the twofold rotation axis. The two dansyl groups are twisted away from the plane of methyl­phenyl bridging unit in opposite directions. The crystal packing features weak C—H⋯O hydrogen bonds.