N-[(R)-1-Phenylethyl]thiobenzamide

Abstract

Key indicatorsSingle-crystal X-ray study T = 100 K Mean (C-C) = 0.003 Å R factor = 0.047 wR factor = 0.117 Data-to-parameter ratio = 21.4For details of how these key indicators were automatically derived from the article, see

Synthesis, characterization, and single crystal X-ray structures of [CoIII((BA)2en)(thiobenzamide)2]PF6 and [CoIII(acacen)(thiobenzamide)2]ClO4 and their solvatochromic properties

“…The average cobalt-sulfur bonds in the axial positions [Co-S av = 2.3047(5) Å in (1) and 2.2983(6) Å in(2)] are in good agreement with the Co-S distances in related complexes[18,25] (e.g., [Co(NioxH) 2 (Thio) 2 ] 2 SiF 6 , Co-S = 2.300-2.318 Å , trans-[Co III ((BA) 2 en)(ta) 2 ]PF 6 , Co-S = 2.317 Å , trans-[Co III (acacen)(ta) 2 ]ClO 4 , Co-S = 2.302 Å ). The C-S and C-N bond distances for the axial thiobenzamide ligands, S1-C23 = 1.702(2) Å , S2-C30 = 1.693(2) Å , N3-C23 = 1.304(2) Å , N4-C30 = 1.310(2) Å , in one molecule of (1) and S1-C7 = 1.702(2) Å , N2-C7 = 1.314(3) Å in one molecule of (2) agree with those reported for the related complexes[18] and are close to C=S double bond (1.6854(10) Å ) and C-N single bond (1.3126(12) Å ) in N-[(R)-1-phenylethylthiobenzamide[26]. All angles around Co center deviate significantly from 90°.…”

“…Calcd. for C 26 Crystal structure determination X-ray data were collected on a Bruker Smart APEX CCD diffractometer with graphite monochromated Mo K a radiation and 0.3°x-scan frames covering a full sphere and a hemisphere of the reciprocal space for the complexes 1 as a ethylacetate solvate and 2 as a toluene solvate, respectively. Cell refinement and data reduction were performed with the program SAINT [20].…”

(R)-(+)-3,5-Dinitro-N-(1-phenylethyl)benzothioamide

“…To date, the thioamide variant 1 of the Kagan amide 4 has not been disclosed in the literature. However, the desnitro compound (R)- N (1-phenylethyl)benzothioamide has been prepared [ 10 ], characterized in the solid state by single-crystal X-ray diffraction [ 11 ], and utilized synthetically [ 12 ]. Given the broad utility of the thiocarbonyl functional group [ 13 ] in validated organocatalysts such as thioureas [ 14 ] and thiosquaramides [ 15 ] that enable asymmetric transformations through NCIs [ 16 , 17 ], we hypothesized that thioamide 1 would be a competent CSA analogous to 4 .…”

A Crystallographic Information File for specular reflectivity data

“…Since the early 1990s, X-ray and neutron specular reflectivity have been the scattering techniques of choice for materials scientists who want to study the vertical density profile of thin films, whether crystalline, amorphous or liquid. Important structural parameters, such as the electronic or nuclear density, the thickness, and the interfacial roughness of thin layers, can be deduced from specular reflectivity data using more or less straightforward modelling techniques (Lu et al, 1996). Although initially developed by physicists, the technique is now used by chemists and biologists; however, each tend to speak their own reflectivity language.…”