Conformational analysis of the products of 1,4 addition of Tri(phenylthio)methyllithium to α,β-unsaturated ketones. The X-ray structuredetermination of 4-Phenyl-5,5,5-tri(phenylthio)pentan-2-one

1981 ◽  
Vol 34 (12) ◽  
pp. 2671
Author(s):  
AB Manas ◽  
RAJ Smith ◽  
J Simpson
Keyword(s):  
Conformational Analysis ◽  
Dihedral Angle ◽  
Spin System ◽  
Title Compound ◽  
Second Order ◽  
Coupling Constants ◽  
X Ray ◽  
Unsaturated Ketones ◽  
Iterative Analysis ◽  
Related Compounds

Iterative analysis of the second-order ABX spin system in the 1H n.m.r. of the title compound gave coupling constants which are consistent with a conformation involving a H-C-C-H dihedral angle of about 90�. The structure was confirmed by X-ray analysis. The 1H n.m.r. of the related compounds 2,2-dimethyl-5-pheny1-6,6,6-tri(phenylthio)hexan-3-one and 1,3-diphenyl-4,4,4-tri(pheny1-thio)butan-1-one were also analysed and found to have similar conformational characteristics.

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.

Experimental evidence for the amino-group non-planarity in nitroanilines: neutron diffraction study of 2-methyl-5-nitroaniline at 100 K

1999 ◽  
Vol 55 (2) ◽  
pp. 209-215 ◽  
Author(s):  
Javier Ellena ◽  
Andrés E. Goeta ◽  
Judith A. K. Howard ◽  
Chick C. Wilson ◽  
Juan C. Autino ◽  
...  
Keyword(s):  
Molecular Recognition ◽  
Neutron Diffraction ◽  
Experimental Evidence ◽  
Diffraction Study ◽  
Title Compound ◽  
Neutron Diffraction Study ◽  
Amino Group ◽  
X Ray ◽  
Related Compounds ◽  
Centrosymmetric Dimers

An appreciable degree of pyramidalization of the amine N atom is observed in the title compound. The existence of polar chains, induced by N—H...O synthons, is confirmed. C—H...O interactions, not noted in a previous X-ray study, were found to stabilize further the known head-to-tail assembling of the chains. The structure can be described as non-polar (101) layers, embodying chains interlinked by centrosymmetric dimers, connected by C(aryl)—H...π interactions. The latter are not present in m-nitroaniline, 2-methyl-4-nitroaniline and other related compounds with chains built from similar N—H...O synthons and assembled head-to-head. This finding implies that an obvious relationship between molecular recognition patterns and crystal structures should not be assumed.

4-(Bromomethyl)benzophenone

2007 ◽  
Vol 63 (3) ◽  
pp. o1188-o1189 ◽  
Author(s):  
Wei-Jian Xu ◽  
Yang-Ling Zang ◽  
Guo-Liang Wu ◽  
Sheng-Pei Su ◽  
De-Yue Qiu
Keyword(s):  
Crystal Structure ◽  
Carbon Tetrachloride ◽  
Dihedral Angle ◽  
Structure Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Crystal Structure Analysis ◽  
X Ray ◽  
Compound C ◽  
Phenyl Rings

The title compound, C14H11BrO, was synthesized by the reaction of 4-methylbenzophenone and bromine in carbon tetrachloride. X-ray crystal structure analysis reveals that the benzene and phenyl rings form a dihedral angle of 59.53 (6)°, and the crystal packing is stabilized by intermolecular C—H...π interactions.

scholarly journals 3-[1-(4-Bromophenyl)ethoxy]-2,2,5-trimethyl-4-phenyl-3-azahexane

2013 ◽  
Vol 69 (12) ◽  
pp. o1792-o1793
Author(s):  
Praveen Pitliya ◽  
Ray J. Butcher ◽  
A. Karim ◽  
Paul F. Hudrlik ◽  
Anne M. Hudrlik ◽  
...  
Keyword(s):  
Free Radical ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Title Compound ◽  
Ethoxy Group ◽  
Methyl Group ◽  
X Ray ◽  
Compound C ◽  
Butyl Group ◽  
Benzene Rings

The title compound, C22H30BrNO, is an alkoxyamine compound, an effective initiator in nitroxide-mediated free radical polymerization. It was prepared as a mixture of two diasteromers; the crystal for the X-ray analysis showed one of these as a pair ofR,SandS,Renantiomers. Thetert-butyl and isopropyl groups are in an almostanticonformation in the crystal [C—N—C—C torsion angle = −168.8 (1)°], and the methyl group of the ethoxy group is in an approximateantirelationship to thetert-butyl group. The dihedral angle between the phenyl and benzene rings is 33.12 (7)°. The Br atom is disordered over two positions, with occupancies of 0.9139 (16) and 0.0861 (16). In the crystal, weak C—H...Br contacts link the molecules into chains along [-110].

Importance of True Satellite Reflections in the Analysis of Modulated, Composite Crystal Structures. II. The Structure of [M'2Cu2O3]7[CuO2]10, M' = Bi0.04Sr0.96

1997 ◽  
Vol 53 (1) ◽  
pp. 125-134 ◽  
Author(s):  
A. F. Jensen ◽  
V. Petříček ◽  
F. K. Larsen ◽  
E. M. McCarron
Keyword(s):  
Synchrotron Radiation ◽  
Crystal Structures ◽  
Layered Structure ◽  
Second Order ◽  
Thermal Parameters ◽  
X Ray ◽  
First Order ◽  
Composite Crystal ◽  
Zigzag Pattern ◽  
Related Compounds

The structure of the modulated, composite crystal bismuth strontium cuprate [M′2Cu2O3]7[CuO2]10, with M′ = Bi0.04Sr0.96, has been determined and refined using a model which allows modulation of the atomic positional parameters for all atoms, as well as modulation of thermal parameters for the M′ site. The structure is orthorhombic, with c being the misfit direction and a = 11.4712 (6), b = 13.3765 (13) Å. Sublattice 1, of composition (CuO2)4, has c l = 2.7509 (10) Å, while sublattice 2, of composition (M′2Cu2O3)4, has c 2 = 3.9316 (3) Å. Superspace group Amma(001 + γ)ss\overline 1; q = γc l* with γ = 0.6997 (3); λ = 0.6565 Å, μ = 25.4 mm−1. The final residual is R all = 0.0474 for all 1174 reflections, R main = 0.0451 for the 549 main reflections, R 1.sat = 0.0562 for the 442 first-order satellite reflections and R 2.sat = 0.1044 for the 183 second-order satellite reflections. The satellite reflections have been collected with X-ray synchrotron radiation. It is shown that these reflections help to unambiguously determine the superspace group. The orthorhombic compound has a layered structure, stacked along the b axis. The first sublattice consists of layers of CuO2 ribbons, with CuO4 squares sharing edges along the c axis. The second sublattice consists of CuO4 squares, which are sharing edges in a zigzag pattern. In-between these layers the disordered layers of Bi and Sr atoms are sandwiched. A comparison with structurally and chemically related compounds is made.

Complete X-ray single-crystal structure determination and Raman spectrum of NH4[C(CN)3]

2017 ◽  
Vol 72 (7) ◽  
pp. 517-521
Author(s):  
Olaf Reckeweg ◽  
Armin Schulz ◽  
Francis J. DiSalvo
Keyword(s):  
Crystal Structure ◽  
Raman Spectrum ◽  
Single Crystal ◽  
Single Crystals ◽  
Structure Determination ◽  
Title Compound ◽  
Single Crystal Structure ◽  
Crystal Structure Determination ◽  
X Ray ◽  
Related Compounds

AbstractThe crystal structure of NH4[C(CN)3] has been determined via X-ray single-crystal methods at 203(2) K corroborating earlier results. Additionally, the hydrogen positions have been determined and the Raman spectrum of the title compound recorded on single crystals. The spectroscopic results are compared to those for related compounds.

Notes: Structure and Conformation of Photosynthetic Pigments and Related Compounds 3. Crystal Structure of β-Carotene

1992 ◽  
Vol 47 (5-6) ◽  
pp. 474-476 ◽  
Author(s):  
Mathias O. Senge ◽  
Häkon Hope ◽  
Kevin M. Smith
Keyword(s):  
Crystal Structure ◽  
Photosynthetic Pigments ◽  
Title Compound ◽  
Theoretical Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
Crystal System ◽  
Compound C ◽  
Related Compounds ◽  
Β Carotene

The crystal structure of the title compound (C40H56, Mw = 536.8) has been redetermined by X-ray diffraction methods in order to achieve a structure at higher resolution suitable for theoretical calculations. The crystal system is monoclinic, P21/n, a = 7.656(2), b = 9.445(5), c = 23.536(15) Å, β = 93.41(2)°, V = 1698.8(15) Å3, Z = 2, D = 1.050 m g/m3, 130 K. R = 0.071, Rw = 0.076.

Étude structurale de l'amino-5 dibenzyl-4,4 one-3 2H-thiadiazine-1,2,6 dioxyde-1,1

1988 ◽  
Vol 66 (10) ◽  
pp. 2477-2482 ◽  
Author(s):  
Pierre Brouant ◽  
Jacques Barbe ◽  
Pilar Goya ◽  
Carmen Ochoa
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Dipole Moment ◽  
Solid State ◽  
Magnetic Resonance ◽  
Title Compound ◽  
Heterocyclic Ring ◽  
X Ray Diffraction ◽  
X Ray ◽  
Present Structure ◽  
Related Compounds

5-Amino-4,4-dibenzyl-3-one-2H-1,2,6-thiadiazine-1,1-dioxide was structurally characterized in the solid state by X-ray diffraction. The structure shows that the title compound exists in the solid in a sheet-packed form and as the amino tautomer. The unconjugated heterocyclic ring, which in the structures of related compounds is usually folded, is planar in the present structure. 1H nuclear magnetic resonance and dipole moment data indicate that the title compound has the same structure in the solid state and in solution.

scholarly journals Crystal structure and absolute configuration of (3aS,4S,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol

2015 ◽  
Vol 71 (9) ◽  
pp. 1013-1016 ◽  
Author(s):  
Mario A. Macías ◽  
Leopoldo Suescun ◽  
Enrique Pandolfi ◽  
Valeria Schapiro ◽  
Gaurao D. Tibhe ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Absolute Configuration ◽  
Title Compound ◽  
Membered Ring ◽  
X Ray Diffraction ◽  
X Ray ◽  
Compound C ◽  
The Mean

The absolute configuration of the title compound, C10H16O4, determined as 3aS,4S,5R,7aRon the basis of the synthetic pathway, was confirmed by X-ray diffraction. The molecule contains a five- and a six-membered ring that adopt twisted and envelope conformations, respectively. The dihedral angle between the mean planes of the rings is 76.80 (11)° as a result of theircis-fusion. In the crystal, molecules are linked by two pairs of O—H...O hydrogen bonds, forming chains along [010]. These chains are further connected by weaker C—H...O interactions along [100], creating (001) sheets that interact only by weak van der Waals forces.

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