scholarly journals Crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the di-enol tautomeric form of the compound 3,3′-[(2-sulfanylidene-1,3-dithiole-4,5-diyl)bis(sulfanediyl)]bis(pentane-2,4-dione)

2020 ◽  
Vol 76 (9) ◽  
pp. 1427-1432
Author(s):  
Keysha T. Cordero Giménez ◽  
Victoria Y. Soto Díaz ◽  
Jean C. González Espiet ◽  
Alexis Lavín Flores ◽  
Jesbaniris Bas Concepción ◽  
...  
Keyword(s):  
Title Compound ◽  
Tautomeric Form ◽  
Spectroscopic Characterization ◽  
Inversion Center ◽  
Torsion Angles ◽  
Triclinic Space Group ◽  
Covalently Linked ◽  
Intramolecular Hydrogen ◽  
Short Contacts

The reaction between [TBA]2[Zn(dmit)2] and 3-chloro-2,4-pentanedione yielded single crystals of the title compound, (3E,3′E)-3,3′-[(2-sulfanylidene-1,3-dithiole-4,5-diyl)bis(sulfanediyl)]bis(4-hydroxypent-3-en-2-one), C13H14O4S5, after solvent evaporation. The title compound crystallizes in the triclinic space group P\overline{1} with two molecules related by an inversion center present in the unit cell. The central thione ring moiety contains a carbon–carbon double bond covalently linked to two sulfoxide substituents located outside of the plane of the ring. The S—C—C—S torsion angles are −176.18 (8) and −0.54 (18)°. Intramolecular hydrogen bonds occur within the two dione substituents (1.67–1.69 Å). Adjacent asymmetric units are linked by C—H...S (2.89–2.90 Å), S...S [3.569 (1) Å] and O...H [2.56–2.66 Å between non-stacked thione rings] short contacts.

scholarly journals Crystallographic and spectroscopic characterization of 3-chloro-5-fluorosalicylaldehyde

2020 ◽  
Vol 76 (12) ◽  
pp. 1810-1812
Author(s):  
Christopher T. Triggs ◽  
Joseph M. Tanski
Keyword(s):  
Hydrogen Bonding ◽  
Title Compound ◽  
Intramolecular Hydrogen Bonding ◽  
Spectroscopic Characterization ◽  
Face To Face ◽  
Π Stacking ◽  
Intramolecular Hydrogen

The title compound (systematic name: 3-chloro-5-fluoro-2-hydroxybenzaldehyde), C7H4ClFO2, is a dihalogenated salicylaldehyde derivative that has been studied for its antibacterial characteristics. The salicylaldehyde engages in intramolecular hydrogen bonding with an O—H...O distance of 2.6231 (19) Å while the molecules pack together via weak intermolecular C—H...O, C—H...F and F...O interactions and offset face-to-face π-stacking.

4-(Piperidin-1-yl)pyridinium hexafluorophosphate at 150 K

2003 ◽  
Vol 59 (11) ◽  
pp. o622-o624 ◽  
Author(s):  
Bruce D. James ◽  
Siti Mutrofin ◽  
Brian W. Skelton ◽  
Allan H. White
Keyword(s):  
Hydrogen Bonds ◽  
Structural Characterization ◽  
Title Compound ◽  
Ion Pairs ◽  
Piperidine Ring ◽  
Torsion Angles ◽  
Compound C ◽  
Counter Ions

Structural characterization of the title compound, C10H15N2 +·PF6 −, shows it to be ionic, with the pyridine rather than the piperidine N atom being protonated and forming hydrogen bonds to the counter-ions, resulting in two independent ion pairs. A number of unusual features are noted, in particular the remarkably close inter-ring hydrogen contacts [1.97 (3)–2.00 (3) Å] and the considerable differences in the pair of cations, in respect of the torsion angles within the piperidine ring involving the bonds to either side of the N atom.

Structural and IR-spectroscopic characterization of magnesium acesulfamate

2016 ◽  
Vol 71 (1) ◽  
pp. 51-55 ◽  
Author(s):  
Oscar E. Piro ◽  
Gustavo A. Echeverría ◽  
Beatriz S. Parajón-Costa ◽  
Enrique J. Baran
Keyword(s):  
Crystal Structure ◽  
Aqueous Solution ◽  
Elemental Analysis ◽  
Spectroscopic Characterization ◽  
Magnesium Carbonate ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
X Ray ◽  
Ir Spectroscopic

AbstractMagnesium acesulfamate, Mg(C4H4NO4S)2·6H2O, was prepared by the reaction of acesulfamic acid and magnesium carbonate in aqueous solution, and characterized by elemental analysis. Its crystal structure was determined by single crystal X-ray diffraction methods. The substance crystallizes in the triclinic space group P1̅ with one molecule per unit cell. The FTIR spectrum of the compound was also recorded and is briefly discussed. Some comparisons with other simple acesulfamate and saccharinate salts are also made.

scholarly journals (Z)-N-[1-(Aziridin-1-yl)-2,2,2-trifluoroethylidene]-4-bromoaniline

2014 ◽  
Vol 70 (5) ◽  
pp. o550-o550
Author(s):  
Alexander S. Bunev ◽  
Maksim A. Vasiliev ◽  
Gennady I. Ostapenko ◽  
Alexander S. Peregudov ◽  
Victor N. Khrustalev
Keyword(s):  
Title Compound ◽  
Inversion Center ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Compound C ◽  
Independent Molecules

The title compound, C10H8BrF3N2, crystallizes with two independent molecules in the asymmetric unit, which can be considered as being related by a pseudo-inversion center, so their conformations are different; the corresponding N=C—N—C torsion angles are 54.6 (5) and −50.5 (5)°. In the crystal, molecules related by translation in [001] interact through short intermolecular Br...F contacts [3.276 (2) and 3.284 (2) Å], thus forming two types of crystallographically independent chains.

Synthese und Kristallstruktur von Triphenyltelluroniumsulfid / Synthesis and Crystal Structure of Triphenyltelluroniumsulfide

1994 ◽  
Vol 49 (12) ◽  
pp. 1654-1658 ◽  
Author(s):  
Markus Wieber ◽  
Stefan Lang ◽  
Stefan Rohse ◽  
Ralph Habersack ◽  
Christian Burschka
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Title Compound ◽  
Spectroscopic Characterization ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Cell Parameters

The synthesis of triphenyltelluroniumsulfide (Ph3TeS)4 is described together with a NMR-spectroscopic characterization. The structure of the title compound was determined by single crystal X-ray diffraction. Crystals of triphenyltelluroniumsulfide are triclinic (space group P1) with the cell parameters a = 1178.0(3) pm. b = 1295.8(6) pm. c = 1298.7(4) pm, α = 77.67(3)°, β = 82.18(2)°, γ = 66.00(2)° (V = 1766(1) × 106 pm3) and Z = 2. The compound appears to form a step-like structure of two [Ph3TeS]2 units and crystallizes with two molecules of CH2Cl2 per unit cell.

The Last Missing Member of the AE2[BN2]Cl Series – Synthesis, Structural and Spectroscopic Characterization of Ba2[BN2]Cl

2008 ◽  
Vol 63 (5) ◽  
pp. 525-529 ◽  
Author(s):  
Olaf Reckeweg ◽  
Jesse Reiherzer ◽  
Armin Schulz ◽  
Francis J. DiSalvo
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Single Crystals ◽  
Structure Determination ◽  
Title Compound ◽  
Spectroscopic Characterization ◽  
X Ray ◽  
Fundamental Frequencies ◽  
Raman And Ir Spectra

Pale grey-blue, transparent single crystals of Ba2[BN2]Cl (I4132 (no. 214), a = 1462.88(1) pm, Z = 24) are obtained by the reaction of Ba, BaCl2, BN and NaN3 in arc-welded Ta ampoules at 1200 K. The crystal structure was determined by single crystal X-ray structure analysis. The Raman and IR spectra of the title compound show the expected fundamental frequencies (νs = 1038; νas = 1969 and 2087; δ = 616 / 636 cm−1) for a nitridoborate unit with D∞h symmetry. The [N-B-N] structure obtained by X-ray single crystal structure determination corroborates this finding within the standard deviations of the measurement with d(B-N) = 132.3(8) pm and ∡ (N-B-N) = 178.5(13)°. Our results compare well to the data reported for cubic and orthorhombic Ba3[BN2]2 as well as to the isotypic compound Ba2[BN2]Br.

Crystal Structure and Conformation of 2-{(2′-Aminobenzyl)iminoethyl}- 5-methoxyphenol

2001 ◽  
Vol 56 (4-5) ◽  
pp. 375-380 ◽  
Author(s):  
D. K. Dey ◽  
S. P. Dey ◽  
A. Elmali ◽  
Y. Elerman
Keyword(s):  
Molecular Structure ◽  
Minimum Energy ◽  
Intramolecular Hydrogen Bonding ◽  
Stable Conformation ◽  
Torsion Angles ◽  
Triclinic Space Group ◽  
X Ray ◽  
X Ray Crystallography ◽  
Intramolecular Hydrogen ◽  
C Nmr

AbstractThe Schiff base, 2-{(2′-aminobenzyl)iminoethyl}-5-methoxyphenol, 1,2 -C6H4[NH2-2 ʹ]-CH2N=CHC6H3(OMe-5)OH (I), has been prepared by the reaction of 2 -amino-1-benzylamine and 2-hydroxy-4-methoxyacetophenone in methanol. The molecular structure has been con­firmed by single crystal X-ray crystallography (triclinic, space group P 1̄, a = 7.201(2), b = 9.802(2), c = 9.993(2) Å, α = 83.09(2), β = 73.49(2), γ = 84.09(2)°, R = 0.0415 for 2611 independent reflections). The 1H and 13C NMR spectra in CDCI3 solution indicate the forma­tion of some other minor conformations or dissociation in solution. The title compoundois not planar. Intramolecular hydrogen bonding occurs between O(1) and N(1) atoms [2.528(2) Å], the hydrogen atom essentially being bonded to the nitrogen atom. Minimum energy conformations from AMI were calculated as a function of four torsion angles. The optimized geometry of the molecular structure corresponding to the non-planar conformation is the most stable conformation in all calculations. The results strongly indicate that the minimum energy conformation is primarily determined by non-bonded hydrogen-hydrogen repulsions.

Ligandenmangelkomplexe des Cadmiums. Synthese und spektroskopische Charakterisierung molekularer (Pentafluorphenyl)cadmium-Thiolate und die Struktur des Cubankomplexes [{Cd(C6F5)(SBut)}4] / Ligand-Deficient Complexes of Cadmium. Synthesis and Spectroscopic Characterization of Molecular Pentafluorophenyl Cadmium Thiolates and the Structure of the Cubane Complex [{Cd(C6F5)(SBut)}4]

1994 ◽  
Vol 49 (1) ◽  
pp. 119-127 ◽  
Author(s):  
Anne-Kathrin Duhme ◽  
Henry Strasdeit
Keyword(s):  
Mass Spectra ◽  
Spectral Feature ◽  
Spectroscopic Characterization ◽  
Coupling Constant ◽  
Triclinic Space Group ◽  
Mean Values ◽  
Low Field ◽  
Field Shift ◽  
C Nmr

Abstract In toluene, bis(pentafluorophenyl)cadmium(II) and thiols RSH (R = But, 2,4,6-Pri3C6H2, 2,4,6-But3C6H2) react to give soluble pentafluorophenyl cadmium thiolates [(Cd(C6F5)(SR)}n] The compounds [{Cd(C6F5)(SBut)}4] (1) ∙ 0.5 C6H5CH3, [ {Cd(C6F5)(SC6H2Pri3-2,4,6)}n ] (2) ∙ ca. 0.25n C6H5CH3, and [{Cd(C6F5)(SC6H2But3-2,4,6)} n] (3) ∙ ca. 0.25 n C6H5CH3 have been prepared in 65, 59 and 78% yield, respectively. 1 ∙ 0.5 C6H5CH3 crystallizes in the triclinic space group P1̄ with a = 11,635(1)Å, b = 11.583(1)Å, c = 21.480(2)Å, α = 82.12(1)°, β = 76.26(1)°, γ = 89.35(1)°, and Z = 2. 1 is a cubane-type complex with a {Cd4(μ3-SBut)4}4+ core. Each Cd atom is coordinated by three bridging thiolato ligands and one terminal C6F5 group (Cd - S 2.62 Å, Cd - C 2.15 Å (mean values)). The central C atoms of the ButS− ligands of 1 show a remarkable low-field shift o f their 13C NMR resonance (12.3 ppm relative to the value of the free thiol). A characteristic spectral feature of (Cd(C6F5) }+ complexes is the large value of the coupling constant 2J (19F ,13C) of the ipso-C atom (1, 2: 68 Hz; 3: 67 Hz). The complexes [Cd(C6F5)(SR) + H]+, [Cd(SR)2 + H]+, and [Cd2(SR)3]+ were identified in the Cl mass spectra (iso-butane) of 2 and 3.

Darstellung und spektroskopische Charakterisierung von Methylnitro-closo-hexaboraten sowie Kristallstrukturen von cis-(Ph4As)2[B6H4(CH3)(NO2)],fac-(Ph4As)2[B6H3(CH3)(NO2)2] · CH3CN und mer-(Ph4P)2[B6H3(CH3)(NO2)C2] / Synthesis and Spectroscopic Characterization of Methylnitro-closo-hexaborates and Crystal Structures of cis -(Ph4As)2[B6H4(CH3)(NO2)],fac-(Ph4As)2[B6H3(CH3)(NO2)2] · CH3CN and mer-(Ph4P)2[B6H3(CH3)(NO2)C2]

1999 ◽  
Vol 54 (3) ◽  
pp. 349-356 ◽  
Author(s):  
C. Drewes ◽  
W. Preetz
Keyword(s):  
Nmr Spectra ◽  
Spectroscopic Characterization ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Dichloromethane Solution ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Cis And Trans

By electrochemical oxidation of (n-Bu4N)[B6H6(CH3)] in the presence of nitrite ions and of the base DBU in dichloromethane solution cis- and trans-[B6H4(CH3)(NO2)]2- , fac- [B6H3(CH3)(NO2)2]2- and mer-[B6H3(CH3)(NO2)c2]2- are formed. X-ray diffraction analyses have been performed on single crystals of cis-(Ph4As)2[B6H4(CH3O)(NO2)] (1) (monoclinic, space group P21/a, a = 20.063(2), b = 10.858(1), c =21.384(2) Å, β = 105.818(9)°, Z = 4), fac-(Ph4As)2[B6H3(CH3)(NO2)2] ·CH3CN (2) (triclinic, space group P1̄, a = 10.333(3), b = 10.695(3), c = 22.833(6) Å, α = 93.91(3), β = 96.79(3), γ = 104.56(2)°, Z = 2), and mer-(Ph4P)2[B6H3(CH3)(NO2)c2] (3) (triclinic, space group P1̄, a - 10.100(1), b = 10.402(3), c = 22.923(3) Å, α = 96.328(18), β = 89.928(12), γ = 107.963(16)°, Z = 2). The 11B NMR spectra and the vibrational spectra of the methylnitro compounds are discussed and compared with those of the monomethyl- and mononitro-closo-hexaborates.

scholarly journals Crystal structure of (E)-1,2-bis(6-bromo-9-hexyl-9H-carbazol-3-yl)ethene

2018 ◽  
Vol 74 (3) ◽  
pp. 337-340
Author(s):  
Ying Feng ◽  
Wei Guo ◽  
Zhi Liu ◽  
Xinyu Luo ◽  
Dingchao Zhang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Title Compound ◽  
Unit Cell ◽  
Triclinic Space Group ◽  
Space Group ◽  
Π Interactions ◽  
Compound C ◽  
Short Contacts

The title compound, C38H40Br2N2, crystallizes in the triclinic space groupP-1 with two molecules in a unit cell. The two carbazole groups are nearly coplanar, making a dihedral angle of 16.90 (5)°, and are bridged by vinyl. The crystal structure features π–π and C—H...π interactions and C—H...Br short contacts.

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