scholarly journals Crystal structures of 9-[bis(benzylsulfanyl)methyl]anthracene and of cyclo-dodecakis(μ2-phenylmethanethiolato-κ2 S:S)hexapalladium(6 Pd—Pd)–anthracene-9,10-dione (1/1)

2021 ◽  
Vol 77 (7) ◽  
pp. 718-725
Author(s):  
Abhinav Raghuvanshi ◽  
Anna Krupp ◽  
Lydie Viau ◽  
Michael Knorr ◽  
Carsten Strohmann
Keyword(s):  
Monoclinic Space Group ◽  
Cleavage Reaction ◽  
Triclinic Space Group ◽  
Terminal Ligand ◽  
Space Group ◽  
Compound C ◽  
Square Planar ◽  
Unit Form ◽  
Phenyl Rings ◽  
Cyclic Cluster

The first title compound, C29H24S2, L1, represents an example of an anthracene-based functionalized dithioether, which may be useful as a potential chelating or terminal ligand for coordination chemistry. This dithioacetal L1 crystallizes in the monoclinic space group P21/c. The phenyl rings of the benzyl groups and that of the anthracene unit form dihedral angles of 49.21 (4) and 58.79 (5)° and the crystal structure displays short C–H...π contacts. Surprisingly, when attempting to coordinate L1 to [PdCl2(PhCN)2], instead of the targeted chelate complex [PdCl2(κ2-L1)], a cleavage reaction leads to the formation of the centrosymmetric hexanuclear cyclic cluster of composition [Pd6(μ2-SCH2Ph)12] Pd6, or [Pd6(C7H7S)12]·C14H8O2. This tiara-shaped hexamer crystallizing in the triclinic space group P\overline{1} consists of six approximately square planar Pd(II)S4 centers, which are interconnected through twelve μ2-bridging benzyl thiolate groups. The Pd...Pd contacts range from 3.0892 (2) to 3.1609 (2) Å and can be considered as weakly bonding. The unit cell of Pd6 contains also a co-crystallized anthracene-9,10-dione molecule.

scholarly journals Two polymorphic forms of the oxathiin systemic fungicide active carboxine

2018 ◽  
Vol 74 (12) ◽  
pp. 1741-1745
Author(s):  
Christopher S. Frampton ◽  
Eleanor S. Frampton ◽  
Paul A. Thomson
Keyword(s):  
Title Compound ◽  
Crystal Packing ◽  
Systemic Fungicide ◽  
Monoclinic Space Group ◽  
Triclinic Space Group ◽  
Crystal Forms ◽  
Space Group ◽  
Compound C ◽  
Polymorphic Forms ◽  
Hydrogen Bonded

Two polymorphic crystal forms of the title compound, C12H13NO2S (systematic name: 6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide), were isolated from a truncated, (12 solvent), polymorph screen on pure lyophillized material. Crystals of form 1 were obtained from all solvents included in the screen with the exception of methanol. As isolated from acetonitrile the crystals are triclinic, space group P\overline{1} with Z′ = 2. Crystals of form 2, which were isolated from methanol only are monoclinic, space group I2/a with Z′ = 1. The crystal packing in both structures is dominated by the formation of infinite –NH...O hydrogen-bonded chains through the carboxamide core.

scholarly journals Two polymorphs of 2-(prop-2-yn-1-yloxy)naphthalene-1,4-dione: solvent-dependent crystallization

2018 ◽  
Vol 74 (12) ◽  
pp. 1731-1734
Author(s):  
Flaviano Melo Ottoni ◽  
Raquel Geralda Isidório ◽  
Ricardo José Alves ◽  
Nivaldo Lúcio Speziali
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Isopropyl Alcohol ◽  
Molecular Structures ◽  
Monoclinic Space Group ◽  
Monoclinic Crystal ◽  
Triclinic Space Group ◽  
Space Group ◽  
Π Interactions ◽  
Compound C

The title compound, C13H8O3, crystallizes in two polymorphs, namely the monoclinic (space groupP21/c) and triclinic (space groupPī) forms, obtained fromN,N-dimethylformamide and isopropyl alcohol solutions, respectively. The molecular structures and conformations in the two forms are essentially the same as each other. The naphthoquinone ring systems are essentially planar with r.m.s. deviations of 0.015 and 0.029 Å for the monoclinic and triclinic forms, respectively. TheO-propargyl groups are coplanar with the naphthoquinone units with r.m.s deviations ranging from 0.04 to 0.09 Å. In the monoclinic crystal, molecules are linkedviapairs of C—H...O hydrogen bonds, forming a tape structure running along [120]. The tapes are further linked by a C—H...π interaction into a layer parallel to theabplane. Adjacent layers are linked by another C—H...π interaction. In the triclinic crystal, molecules are linkedviaC—H...O and π–π interactions, forming a layer parallel to theabplane. Adjacent layers are linked by a C—H...π interaction.

The crystal and molecular structures of N,N′-di(2-acetylcyclohexenyl)ethylenediamine and its copper(II) complex

1993 ◽  
Vol 71 (3) ◽  
pp. 358-363 ◽  
Author(s):  
Juan N. Fernández-G. ◽  
Raúl G. Enríquez ◽  
Amalia Tobón-Cervantes ◽  
Margarita I. Bernal-Uruchurtu ◽  
René Villena-I ◽  
...  
Keyword(s):  
Solvent Molecule ◽  
Molecular Structures ◽  
Isomeric Form ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Nmr Study ◽  
Square Planar

The crystal structures of N,N′-di(2-acetylcyclohexenyl)ethylenediamine (L1) and its copper(II) complex, which crystallizes with one solvent molecule of chloroform (Cu(L1-2H)•CHCl3), were determined. Crystallographic details are as follows: L1 is monoclinic, space group P21/c, with a = 8.280(2), b = 11.692(2), and c = 9.355(2) Å, β = 114.10(2)°, V = 826.7(3) Å3, Z = 2; ρc = 1.22 g cm−3, μ(Cu Kα) = 5.93 cm−1, with the final residual indices of R = 0.046 and Rw = 0.070 for 991 unique reflections. Cu(L1-2H)•CHCl3 is triclinic, space group[Formula: see text] with a = 11.121(3), b = 11.713(3), and c = 8.974(2) Å, α = 99.35(2)°, β = 110.83(2)°, γ = 82.33(2)°, V = 1074(1) Å3, Z = 2; ρc = 1.50 g cm−3, μ(Cu Kα) = 50.74 cm−1, with the final residual indices of R = 0.048 and Rw = 0.077 for 2369 unique reflections. The X-ray diffraction study shows that in the crystal state the ligand L1 is in the methylketonecyclohexanonenamine isomeric form. For the copper complex Cu(L1 2H)•CHC13, the geometry around the metal atom is distorted square planar, and the angle between the chelate ring planes in the complex is 15.1°. An NMR study shows that L1 in solution has the same structure as that observed in the solid state by X-ray diffraction.

scholarly journals A second polymorph of (Z)-3-amino-4-(2-phenylhydrazinylidene)-1H-pyrazol-5(4H)-one

2014 ◽  
Vol 70 (2) ◽  
pp. o141-o142
Author(s):  
Abdel-Sattar S. Hamad Elgazwy ◽  
Peter G. Jones
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Monoclinic Space Group ◽  
Acta Cryst ◽  
Triclinic Space Group ◽  
Space Group ◽  
Compound C

The molecule of the title compound, C9H9N5O, is approximately planar (the r.m.s. deviation of all non-H atoms is 0.08 Å). The amine substituent is pyramidal at the N atom. An intramolecular N—Hhydrazine...O=C hydrogen bond is present. In the crystal, molecules are connectedviaN—H...N and N—H...O hydrogen bonds, forming infinite layers parallel to (010). This polymorph is triclinic, space groupP-1, whereas the previously reported form was monoclinic, space groupP21/c[Elgemeieet al.(2013).Acta Cryst. E69, o187], with stepped layers and a significantly lower density.

scholarly journals Ethyl 4-(furan-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate: a triclinic polymorph

IUCrData ◽  
2016 ◽  
Vol 1 (12) ◽  
Author(s):  
J. J. Novina ◽  
G. Vasuki ◽  
M. Suresh ◽  
Vijayan Viswanathan ◽  
Devadasan Velmurugan
Keyword(s):  
Hydrogen Bonds ◽  
Furan Ring ◽  
Pyrimidine Ring ◽  
Monoclinic Space Group ◽  
Boat Conformation ◽  
Acta Cryst ◽  
Triclinic Space Group ◽  
Space Group ◽  
Compound C ◽  
The Mean

The title compound, C12H14N2O4, crystallizes in the triclinic space groupP-1. The previously reported polymorph occurs in the monoclinic space groupP21/c, and has two independent molecules in the asymmetric unit [Wang (2010).Acta Cryst.E66, o2822]. The dihydropyrimidine ring adopts a screw-boat conformation. The furan ring is positioned axially and makes a dihedral angle of 85.94 (7)° with the mean plane through the pyrimidine ring. In the crystal, molecules are linkedviapairs of N—H...O hydrogen bonds, forming inversion dimers with anR22(8) ring motif. The dimers are linked by N—H...O and C—H...O hydrogen bonds, forming chains propagating along thea-axis direction.

Synthesis and Characterization of Silver(I) Saccharinate Complexes with Pyrazole and Imidazole Ligands: [Ag(sac)(pz)(H2O)]n and [Ag(sac)(im)] · 2H2O

2006 ◽  
Vol 61 (2) ◽  
pp. 189-193 ◽  
Author(s):  
Veysel T. Yilmaz ◽  
Sevim Hamamci ◽  
Orhan Büyükgüngör
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Helical Chain ◽  
Supramolecular Network ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
Space Group ◽  
Square Planar

AbstractTwo new silver(I) saccharinate (sac) complexes, [Ag(sac)(pz)(H2O)]n (1) and [Ag(sac)(im)]·2H2O (2) (pz = pyrazole and im = imidazole), have been prepared and characterized by elemental analysis, IR spectroscopy, thermal analysis and single crystal X-ray diffraction. Complexes 1 and 2 crystallize in the monoclinic space group P21/c and triclinic space group P1̅, respectively. The sac, pz and im ligands all are N-coordinated. In 1, the [Ag(sac)(pz)] units are bridged by aqua ligands to generate a one-dimensional helical chain, in which the silver(I) ions exhibit a distorted square-planar AgN2O2 coordination geometry. The polymeric chains are connected by N-H· · ·O hydrogen bonds into sheets, which are further linked by aromatic π(pz) · · ·π(sac) stacking interactions into a three-dimensional supramolecular network. Complex 2 consists of individual molecules containing linearly coordinated silver(I) ions with a slightly distorted coordination of AgN2. The molecules interact with each other through hydrogen bonds and π· · ·π interactions to form a three-dimensional supramolecular network.

Platinum(II) complexes of the tridentate thioether ligands RS(CH2)3S(CH2)3SR (R = Et, iPr, Ph). Structures of [PtCl (iPrS(CH2)3S(CH2)3SiPr)][BF4], [PtI(PhS(CH2)3S(CH2)2SPh)][BF4], and [Pt(PPh3)(iPrS(CH2)3S(CH2)3SiPr)][BF4]2•CH2Cl2

1996 ◽  
Vol 74 (7) ◽  
pp. 1377-1390 ◽  
Author(s):  
Stephen J. Loeb ◽  
James R. Mansfield
Keyword(s):  
Variable Temperature ◽  
Monoclinic Space Group ◽  
Complex Structures ◽  
Triclinic Space Group ◽  
Space Group ◽  
H Nmr ◽  
Racemic Form ◽  
Line Shape Analysis ◽  
Square Planar ◽  
Chloride Ligand

The tridentate thioether ligands RS(CH2)3S(CH2)3SR (L1, R = Et; L2, R = iPr, L3, R = Ph) were synthesized by nucleophilic addition of thiolate, SR−, to the ditosylate TsO(CH2)3S(CH2)3OTs. The complexes [PtX(Ln)][BF4] were prepared by displacement of 1,5-COD from [PtX2(1,5-COD)] (X = Cl, I) in the presence of one equivalent of AgBF4 and one equivalent of thioether ligand. [PtCl(L2)][BF4] crystallized in the monoclinic space group P21/c with a = 10.409(6), b = 14.180(4), c = 13.726(8) Å, β = 104.49(4)°, V = 1961(2) Å3 and Z = 4. The structure refined toR = 5.62% and Rw = 6.86% for 2121 reflections with F02 > 3σ(Fo2). [PtI(L3)][BF4] crystallized in the monoclinic space group P21/n with a = 13.415(4), b = 12.350(5), c = 14.316(5) Å, β = 107.48(3)°, V = 2262(1) Å3 and Z = 4. The structure refined to R = 4.85% and Rw = 6.33% for 2168 reflections with Fo2 > 3σ(Fo2). In both compounds, the thioether ligand acts as a tridentate chelator occupying three of the four sites of the square-planar Pt(II) complex. Variable temperature 13C{1H} NMR verified that there are three possible stereoisomers for these complexes resulting from inversion at sulphur: meso-A, meso-B, and racemic. Thermodynamic parameters were calculated for the interconversion among isomers of [PtCl(L2)][BF4] by a full line-shape analysis. Removal of chloride ligand from [PtCl(L2)][BF4] with Ag+ in the presence of PPh3 yielded the phosphine adduct [Pt(PPh3)(L2)][BF4]2, which crystallized in the triclinic space group [Formula: see text] with a = 13.266(3), b = 11.315(2), c = 13.970(2) Å, α = 106.04(2)°, β = 84.95(2)°, γ = 86.56(2)°, V = 1999.7(7) Å3 and Z = 2. The structure refined to R = 4.22% and Rw = 5.38% for 4493 reflections with Fo2 > 3σ(Fo2). Unlike the two halide complex structures, which crystallized in the meso-B form, [Pt(PPh3)(L2][BF4]2 crystallized in the racemic form. Key words: tridentate thioether ligand, crystal structure, platinum(II) halide, dynamic NMR spectroscopy.

scholarly journals 3-Ethoxy-5-phenyl-1H-1,2,4-triazole

IUCrData ◽  
2019 ◽  
Vol 4 (4) ◽  
Author(s):  
Ali M. Hebishy ◽  
Galal H. Elgemeie ◽  
Hagar T. Salama ◽  
Peter G. Jones
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Triazine Ring ◽  
Cross Link ◽  
Triclinic Space Group ◽  
Interplanar Angle ◽  
Space Group ◽  
Compound C ◽  
Phenyl Rings ◽  
Independent Molecules

The title compound, C10H11N3O, crystallizes in the triclinic space group P\overline{1} with Z′ = 2. The two independent molecules (A and B) differ in the orientation of the phenyl rings with respect to the plane of the triazine ring, with an interplanar angle of 11.45 (6)° in molecule A and 19.71 (5)° in molecule B, in the opposite sense. In the crystal, classical N—H...N hydrogen bonds cross-link the molecules to form chains parallel to the b axis. Two additional `weak' C—H...O hydrogen bonds link the chains to form layers parallel to (101).

Supramoleküle aus Kronenethern und geminalen Sulfonen: Synthese von vier binären Komplexen und Kristallstruktur von (CH2CH2O)4·2H 2C(SO2C2H5)2/Supramolecules of Crown Ethers with Geminal Sulfones: Synthesis of Four Binary Complexes and Crystal Structure of (CH2CH2O )4·2H2C(SO2C2H5)2

1995 ◽  
Vol 50 (7) ◽  
pp. 1018-1024 ◽  
Author(s):  
Axel Michalides ◽  
Dagmar Henschel ◽  
Armand Blaschette ◽  
Peter G. Jones
Keyword(s):  
Monoclinic Space Group ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
X Ray Crystallography ◽  
H Nmr ◽  
Binary Complexes ◽  
Cyclic Polyethers ◽  
Adjacent Unit ◽  
Methylene Group

In a systematic search for supramolecular complexes involving all combinations of the cyclic polyethers 12-crown-4 (12C4), 15-crown-5 (15C 5), 18-crown-6 (18C 6) and dibenzo- 18-crown-6 (DB -18C6), and the geminal di- or trisulfones H2C(SO 2Me)2, H2C (SO2Et)2 and HC (SO2Me)3-n (SO2Et)n (n = 0 -3 ) , only the following four complexes could be isolated and unequivocally characterized by elemental analysis and 1H NMR spectroscopy: [(12C4){H2C (SO2Et)2}2] (3), [(18C6){H2C (S O2Me)2}] (4), [(DB -18C 6){H2C (SO2Et)2}] (5) and [(D B -18C 6)2{HC (SO2Me )(SO2Et)2}3] (6). The structure of 3 (triclinic, space group P1̄) consists of crystallographically centrosymmetric formula units, in which the disulfone molecules are bonded on each side of the ring by two C -H ··· O(crown) interactions originating from the central methylene group (H···O 213 pm) and from the methylene group of one EtSO2 moiety ( H ··· O 237 pm). Formula units related by translation are connected into parallel strands by a third type of reciprocal C -H ···O bond (H ···O 232 pm) between the second H atom of the central methylene group and a sulfonyl oxygen atom of the adjacent unit. The structure of 4 (monoclinic, space group C2/c) showed severe disorder of the crown ether and could not be refined satisfactorily. Compounds 5 and 6 crystallized as long and extremely thin fibres, indicative of linear-polymeric supramolecular structures; single crystals for X-ray crystallography were not available.

Crystal and molecular structure of di-o-anisylketone

1985 ◽  
Vol 63 (12) ◽  
pp. 3374-3377 ◽  
Author(s):  
C. Faerman ◽  
S. C. Nyburg ◽  
G. Punte ◽  
B. E. Rivero ◽  
A. A. Vitale ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Monoclinic Space Group ◽  
Space Group ◽  
Compound C ◽  
Twist Conformation ◽  
Oxygen Atoms

The crystal and molecular structure of the title compound, C15H14O3, is described. Crystals are monoclinic, space group P21/n, a = 9.893(5), b = 10.719(5), c = 12.136(3) Å, β = 90.56(3)°. The molecule has a twist conformation and interactions between oxygen atoms of the methoxyl groups are thought to play some part in this.

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