scholarly journals Thiophene-3-carbonyl Chloride

Molbank ◽  
10.3390/m1254 ◽  
2021 ◽  
Vol 2021 (3) ◽  
pp. M1254
Author(s):  
R. Alan Aitken ◽  
Alexandra M. Z. Slawin
Keyword(s):  
Title Compound ◽  
X Ray ◽  
Carbonyl Derivatives ◽  
Carbonyl Chloride ◽  
First Time

The X-ray structure of the title compound has been determined for the first time. It shows the ring flip disorder common among thiophene-3-carbonyl derivatives and the occurrence of this phenomenon in the structures of such compounds is discussed.

scholarly journals Homopiperazine (Hexahydro-1,4-diazepine)

Molbank ◽  
10.3390/m1200 ◽  
2021 ◽  
Vol 2021 (2) ◽  
pp. M1200
Author(s):  
R. Alan Aitken ◽  
Dheirya K. Sonecha ◽  
Alexandra M. Z. Slawin
Keyword(s):  
13C Nmr ◽  
Title Compound ◽  
Coupling Constants ◽  
15N Nmr ◽  
Time Data ◽  
Nmr Spectrum ◽  
X Ray ◽  
First Time

The X-ray structure of the title compound has been determined for the first time. Data on its 1H–13C-NMR coupling constants and 15N-NMR spectrum are also given.

O,O-diethyl O-[2-(dimethylamino)ethyl] phosphorothioate: structural evidence of the decomposition product and its oxalate salt

2019 ◽  
Vol 234 (9) ◽  
pp. 613-621
Author(s):  
Marc André Althoff ◽  
Jörn Frederik Martens ◽  
Marco Reichel ◽  
Manfred Metzulat ◽  
Thomas Matthias Klapötke ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Title Compound ◽  
Analytical Methods ◽  
Decomposition Product ◽  
X Ray Diffraction ◽  
X Ray ◽  
Rearrangement Process ◽  
Study Support ◽  
First Time

Abstract The molecular and single crystal structure of O,O-diethyl O-[2-(dimethylamino)ethyl] phosphorothioate oxalate, as determined by single crystal X-ray diffraction studies, is described for the first time; although this compound is well-known by industry and research from the mid-20th century. The known decomposition product of pure O,O-diethyl O-[2-(dimethylamino)ethyl] phosphorothioate could also be structurally characterized. Additionally, the compounds are characterized by recent analytical methods e.g. NMR. The findings of our study support the thesis that the isolated decomposition product must be a by-product of the thiono-thiolo rearrangement process of the title compound.

scholarly journals 2,6-Dimethoxybenzyl Bromide

Molbank ◽  
10.3390/m1277 ◽  
2021 ◽  
Vol 2021 (3) ◽  
pp. M1277
Author(s):  
R. Alan Aitken ◽  
Elizabeth A. Saab ◽  
Alexandra M. Z. Slawin
Keyword(s):  
Melting Point ◽  
High Resolution ◽  
13C Nmr ◽  
Title Compound ◽  
Mass Spectra ◽  
1H And 13C Nmr ◽  
X Ray ◽  
Planar Molecule ◽  
First Time ◽  
Resolution Mass

The unstable title compound has been characterized for the first time. Its melting point, UV, IR, 1H and 13C-NMR and high-resolution mass spectra are presented. The X-ray structure has also been determined and shows a rather long C–Br bond perpendicular to the otherwise planar molecule.

Crystal structure of Bis(2,2':6',2''-terpyridyl)cobalt(III) chloride

1983 ◽  
Vol 36 (8) ◽  
pp. 1563 ◽  
Author(s):  
BN Figgis ◽  
ES Kucharski ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Title Compound ◽  
X Ray Diffraction ◽  
X Ray ◽  
First Time

The crystal structure of the title compound [CO(C15H11N3)2]Cl3 has been determined by single crystal X-ray diffraction methods at 295 K and refined by least-squares methods to a residual of 0.069 for 2953 'observed' reflections. Crystals are triclinic, PI, a 9.018(4), b 11.751(4), c 18.085(6)�, α 9O.82(6), β 9O.66(7), γ 90.79(7)�, Z 2. The determination establishes for the first time metal-nitrogen distances in the bis(terpyridyl)cobalt(III) species; (Co-N)(central, distal) are 1.86, 1.93 �. The precision of the determination is adversely affected by widespread solvent/anion disorder.

Acetic anhydride at 100 K: the first crystal structure determination

2016 ◽  
Vol 72 (10) ◽  
pp. 753-757 ◽  
Author(s):  
Rüdiger W. Seidel ◽  
Richard Goddard ◽  
Nils Nöthling ◽  
Christian W. Lehmann
Keyword(s):  
Acetic Anhydride ◽  
Organic Synthesis ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
Weak Hydrogen Bonds ◽  
Intermolecular Contacts ◽  
First Time

Acetic anhydride (ethanoic anhydride), (CH3CO)2O, is a widely used acetylation reagent in organic synthesis. The crystal and molecular structure, as determined by single-crystal X-ray analysis at 100 K, is reported for the first time. A crystal of the title compound (m.p. 200 K) suitable for X-ray diffraction was grown from the melt at low temperature. The title compound crystallizes in the orthorhombic space groupPbcn, withZ= 4. In the crystal, the molecule adopts an exactC2-symmetric conformation about a crystallographic twofold axis. The molecules are densely packed. Two of the methyl H atoms form short intermolecular contacts to a neighbouring carbonyl O atom, which can be viewed as weak hydrogen bonds.

scholarly journals 4,4-Bis(hydroxymethyl)-2-phenyl-2-oxazoline

Molbank ◽  
10.3390/m1163 ◽  
2020 ◽  
Vol 2020 (4) ◽  
pp. M1163
Author(s):  
Sara Hajib ◽  
Salaheddine Boukhssas ◽  
Younas Aouine ◽  
Anouar Alami ◽  
Hassane Faraj ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Single Crystal ◽  
Conventional Method ◽  
Structure Determination ◽  
Title Compound ◽  
Molecular Packing ◽  
X Ray ◽  
High Yields ◽  
First Time

The title compound, 4,4-bis(hydroxymethyl)-2-phenyl-2-oxazoline 2, a well-known substance, was resynthesized in high yields through a conventional method. The structure of compound 2 was characterized for the first time by a single-crystal X-ray structure determination. The compound was further established through NMR spectroscopy (1D and 2D). In the molecular packing, two molecules of 4,4-bis(hydroxymethyl)-2-phenyl-2-oxazoline interact through H-Bonds to define “dimers” in which phenyl groups interact especially using π…π contact.

Notizen: Darstellung und Kristalldaten des Wismut-Sulfid-Chlorids Bi4S5Cl2. / Preparation and Crystal Data of the Bismuth Sulphide Chloride Bi4S5Cl2

1976 ◽  
Vol 31 (11) ◽  
pp. 1542-1543 ◽  
Author(s):  
Volker Krämer
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Title Compound ◽  
Thermal Dissociation ◽  
Hexagonal Lattice ◽  
Lattice Parameters ◽  
Crystal Data ◽  
Powder Diffraction Data ◽  
X Ray ◽  
First Time

The title compound was prepared for the first time by thermal dissociation of BiSCl as well as by sintering of 2 BiSCl + Bi2S3 at 340°C. Bi4S5Cl2 crystallizes rhombohedrally, its hexagonal lattice parameters are α = 19.804(5) and c = 12.359(3) Å; X-ray powder diffraction data are listed

scholarly journals 4-Chlorobenzyl Chloride

Molbank ◽  
10.3390/m1265 ◽  
2021 ◽  
Vol 2021 (3) ◽  
pp. M1265
Author(s):  
R. Alan Aitken ◽  
Alexandra M. Z. Slawin
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Spectroscopy Study ◽  
X Ray ◽  
Benzyl Halides ◽  
First Time ◽  
Good Agreement

The X-ray structure of the title compound has been determined for the first time. Its molecular structure is in good agreement with those previously determined for similar benzyl halides and the angles between the ring–Cl bonds in adjacent molecules show values in good agreement with an early Zeeman quadrupole spectroscopy study.

Diphosphinoazine Rhodium(I) and Iridium(I) Complexes

2006 ◽  
Vol 71 (2) ◽  
pp. 197-206 ◽  
Author(s):  
Martin Pošta ◽  
Jan Čermák ◽  
Pavel Vojtíšek ◽  
Ivana Císařová
Keyword(s):  
Rhodium Complexes ◽  
Iridium Complexes ◽  
X Ray ◽  
First Time

The first rhodium complexes of diphosphinoazines [{RhCl(1,2-η:5,6-η-CH=CHCH2CH2CH=CHCH2CH2)}2 {μ-R2PCH2C(But)=NN=C(But)CH2PR2] (R = Ph, Cy, Pri) were prepared by cleavage of the bridge in chloro(cycloocta-1,5-diene)rhodium(I) dimer, the analogous iridium(I) complexes were also prepared for the first time. The X-ray structures of isostructural rhodium and iridium complexes with bis(dicyclohexylphosphino)pinacoloneazine were determined. Diphosphinoazine ligands in the complexes remained in (Z,Z) configuration bridging two RhCl(C8H12) units.

The X-Ray Molecular Structure of 1-(2′,4′-Dinitrophenyl)-1,2,3-triazole and the Problem of the Orthogonal Interaction Between a 'Pyridine-Like' Nitrogen and a Nitro Group

2005 ◽  
Vol 58 (11) ◽  
pp. 817 ◽  
Author(s):  
Glenn P. A. Yap ◽  
Fernando A. Jové ◽  
Rosa M. Claramunt ◽  
Dionisia Sanz ◽  
Ibon Alkorta ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Nitro Group ◽  
Title Compound ◽  
Theoretical Calculations ◽  
X Ray

The structure of the title compound serves for a discussion about the topic of orthogonal interactions. This interaction, although weak, is important due to its peculiar geometry. Other examples from the Cambridge Crystallographic Database, together with theoretical calculations are reported.

Sign in / Sign up

Export Citation Format

Share Document