Phenyl Isocyanate Derivatives of Certain Alkylated Phenols. Melting Points and X-Ray Powder Diffraction Data

1944 ◽  
Vol 16 (5) ◽  
pp. 304-308 ◽  
Author(s):  
J B. McKinley ◽  
J E. Nickels ◽  
S S. Sidhu
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Phenyl Isocyanate ◽  
Powder Diffraction Data ◽  
Melting Points ◽  
X Ray ◽  
Derivatives Of

Molecular and crystalline structures of three (S)-4-alkoxycarbonyl-2-azetidinones containing long alkyl side chains from synchrotron X-ray powder diffraction data

2009 ◽  
Vol 65 (6) ◽  
pp. 724-730 ◽  
Author(s):  
Luis E. Seijas ◽  
Asiloé J. Mora ◽  
Gerzon E. Delgado ◽  
Francisco López-Carrasquero ◽  
María E. Báez ◽  
...  
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Density Functional ◽  
Rietveld Method ◽  
Powder Diffraction Data ◽  
Functional Theory ◽  
X Ray ◽  
Alkyl Side Chains ◽  
Derivatives Of ◽  
Average Bond

The (S)-4-alkoxo-2-azetidinecarboxylic acids are optically active β-lactam derivatives of aspartic acid, which are used as precursors of carbapenem-type antibiotics and poly-β-aspartates. The crystal structures of three (S)-4-alkoxo-2-azetidinecarboxylic acids with alkyl chains with 10, 12 and 16 C atoms were solved using parallel tempering and refined against the X-ray powder diffraction data using the Rietveld method. The azetidinone rings in the three compounds display a pattern of asymmetrical bond distances and an almost planar conformation; these characteristics are compared with periodic solid-state, gas-phase density-functional theory (DFT) calculations and MOGUL average bond distances and angles from the CSD. The compounds pack along [001] as corrugated sheets separated by approximately 4.40 Å and connected by hydrogen bonds of the type N—H...O.

New powder diffraction data of some N-derivatives of 4-chloro-3,5-dimethylphenoxyacetamide-potential pesticides

2011 ◽  
Vol 26 (4) ◽  
pp. 337-345
Author(s):  
E. Olszewska ◽  
B. Tarasiuk ◽  
S. Pikus
Keyword(s):  
Organic Compounds ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Derivatives Of

N-derivatives of 4-chloro-3,5-dimethylphenoxyacetamide—2-(4-chloro-3,5-dimethylphenoxy)-N-(4-fluorophenyl)acetamide, 2-(4-chloro-3,5-dimethylphenoxy)-N-(3-chloro-4-fluorophenyl) acetamide, 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl] acetamide, 2-(4-chloro-3,5-dimethylphenoxy)-N-[3-chloro-4-methylphenyl]acetamide, 2-(4-chloro-3,5-dimethylphenoxy)-N-(2,4,6-tribromophenyl) acetamide, 2-(4-chloro-3,5-dimethylphenoxy)-N-pyridin-2-ylacetamide, 1-[(4-chloro-3,5-dimethylphenoxy)acetyl]-4-methylpiperazine, and 1-benzyl-4-[(4-chloro-3,5-dimethylphenoxy)acetyl]piperazine—have been characterized by X-ray powder diffraction. These organic compounds are potential pesticides. Experimental 2θ peak positions, relative peak intensities, values of d and Miller indices, and unit-cell parameters are presented.

New powder diffraction data of some derivatives of N-alkyl (aryl)-2,4-dichlorophenoxyacetamide—New potential pesticides

2008 ◽  
Vol 23 (4) ◽  
pp. 338-349 ◽  
Author(s):  
E. Olszewska ◽  
S. Pikus ◽  
B. Tarasiuk
Keyword(s):  
Organic Compounds ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Alkyl Aryl ◽  
X Ray ◽  
Cell Parameters ◽  
Derivatives Of

Four new derivatives of N-aryl-2,4-dichlorophenoxyacetamide, 2-(2,4-dichlorophenoxy)-N-(4-fluorophenyl)acetamide, N-(4-bromophenyl)-2-(2,4-dichlorophenoxy)acetamide, N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,4-dichlorophenoxy)acetamide, and N-(3-chloro-4-fluorophenyl)-2-(2,4-dichlorophenoxy)acetamide, and two of N-alkyl-2,4-dichlorophenoxyacetamide, N-dodecyl-2,4-dichlorophenoxy-acetamide and 2-(2,4-dichlorophenoxy)-N-hexadecylacetamide, have been characterized by X-ray powder diffraction. These organic compounds are potential pesticides. Experimental 2θ peaks positions, relative peak intensities, values of d and Miller indices, and unit cell parameters are presented.

New powder diffraction data of some derivatives of N-(hydroxyalkyl)-4-chlorophenoxyacetamide—Potential pesticides

2009 ◽  
Vol 24 (4) ◽  
pp. 327-336 ◽  
Author(s):  
E. Olszewska ◽  
B. Tarasiuk ◽  
S. Pikus
Keyword(s):  
Organic Compounds ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Derivatives Of

Five new derivatives of N-(ω-hydroxyalkyl)-4-chlorophenoxyacetamide [namely, 2-(4-chlorophenoxy)-N-(2-hydroxyethyl) acetamide, 2-(4-chlorophenoxy)-N-(3-hydroxypropyl) acetamide, 2-(4-chlorophenoxy)-N-[1-(hydroxymethyl) propyl] acetamide, 2-(4-chlorophenoxy)-N-(2-hydroxy-1,1-dimethylethyl) acetamide, and 2-(4-chlorophenoxy)-N-{2-[(2-hydroxyethyl) amino] ethyl} acetamide] and one 2-(4-chlorophenoxy) acetohydrazide have been characterized by X-ray powder diffraction. These organic compounds are potential pesticides. New diffraction data including experimental and calculated 2θ peaks positions, values of d, experimental relative peak intensities, and Miller indices as well as unit-cell parameters are reported.

Use of TALP with laboratory powder diffraction data from 2D detectors

2013 ◽  
Vol 28 (S2) ◽  
pp. S481-S490
Author(s):  
Oriol Vallcorba ◽  
Anna Crespi ◽  
Jordi Rius ◽  
Carles Miravitlles
Keyword(s):  
Organic Compounds ◽  
Structural Study ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Pattern ◽  
Experimental Setup ◽  
Intensity Data ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Molecular Compounds

The viability of the direct-space strategy TALP (Vallcorba et al., 2012b) to solve crystal structures of molecular compounds from laboratory powder diffraction data is shown. The procedure exploits the accurate metric refined from a ‘Bragg-Brentano’ powder pattern to extract later the intensity data from a second ‘texture-free’ powder pattern with the DAJUST software (Vallcorba et al., 2012a). The experimental setup for collecting this second pattern consists of a circularly collimated X-ray beam and a 2D detector. The sample is placed between two thin Mylar® foils, which reduces or even eliminates preferred orientation. With the combination of the DAJUST and TALP software a preliminary but rigorous structural study of organic compounds can be carried out at the laboratory level. In addition, the time-consuming filling of capillaries with diameters thinner than 0.3mm is avoided.

Solving a superstructure from two-wavelength x-ray powder diffraction data - a simulation

2003 ◽  
Vol 12 (3) ◽  
pp. 310-314
Author(s):  
Chen Jian-Rong ◽  
Gu Yuan-Xin ◽  
Fan Hai-Fu
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Diffraction Data ◽  
X Ray

Crystallographic study of ternary ordered skutterudite IrGe1.5Se1.5

2010 ◽  
Vol 25 (3) ◽  
pp. 247-252 ◽  
Author(s):  
F. Laufek ◽  
J. Návrátil
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Rietveld Method ◽  
Crystallographic Data ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Crystallographic Study ◽  
Related Phase ◽  
The Ideal

The crystal structure of skutterudite-related phase IrGe1.5Se1.5 has been refined by the Rietveld method from laboratory X-ray powder diffraction data. Refined crystallographic data for IrGe1.5Se1.5 are a=12.0890(2) Å, c=14.8796(3) Å, V=1883.23(6) Å3, space group R3 (No. 148), Z=24, and Dc=8.87 g/cm3. Its crystal structure can be derived from the ideal skutterudite structure (CoAs3), where Se and Ge atoms are ordered in layers perpendicular to the [111] direction of the original skutterudite cell. Weak distortions of the anion and cation sublattices were also observed.

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