(R,E)-3-(4-Chloro-phen-yl)-1-phenyl-allyl 4-nitro-benzoate.

Acta Crystallogr Sect E Struct Rep Online

Ludwig-Maximilians-Universität, Department, Butenandtstrasse 5-13, 81377 München, Germany.

Published: August 2012

The title compound, C(22)H(16)ClNO(4), adopts a conformation in which the phenyl ring plane forms similar dihedral angles with the nitro-benzoate C(6) ring [76.97 (8)°] and the chloro-phenyl group [76.95 (8)°]; the dihedral angle between the chloro-phenyl and nitro-benzoate rings is 66.43 (8)°. In the crystal, π-π stacking is observed between the latter two planes, with a dihedral angle of 1.79 (8)° and a centroid-centroid distance of 3.735 (1) Å. In addition, mol-ecules are linked along [100] by weak C-H⋯O contacts.

Download full-text PDF

Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3414994PMC
http://dx.doi.org/10.1107/S1600536812032813DOI Listing

Publication Analysis

Top Keywords

dihedral angle
8
re-3-4-chloro-phen-yl-1-phenyl-allyl 4-nitro-benzoate
4
4-nitro-benzoate title
4
title compound
4
compound c22h16clno4
4
c22h16clno4 adopts
4
adopts conformation
4
conformation phenyl
4
phenyl ring
4
ring plane
4

Similar Publications

A small but growing set of radical SAM (-adenosyl-l-methionine) enzymes catalyze the radical mediated dehydration or dehydrogenation of 1,2-diol substrates. In some cases, these activities can be interchanged via minor structural perturbations to the reacting components raising questions regarding the relative importance of hyperconjugation, proton circulation and leaving group stability in determining the reaction outcome. The present work describes trapping and electron paramagnetic resonance (EPR) characterization of an α-hydroxyalkyl radical intermediate during dehydration and dehydrogenation of cytosylglucuronic acid and its derivatives catalyzed by the radical SAM enzyme BlsE and its Glu189Ala mutant from the blasticidin S biosynthetic pathway.

View Article and Find Full Text PDF

The linkage of an imidazole-based N-heterocyclic olefin (NHO), containing a terminal CH2 donor group, with a phosphorus-centered diradical molecular fragment leads to an open-shell singlet diphospha-indenylide system, a new class of P-heterocycles, which can be interpreted both as a phosphorus-centered diradicaloid and as a zwitterion with a permanent, overall charge separation between the N- and P-heterocyclic ring systems. The rotation of the imidazole ring, which is thermally possible due to a central C-C bond with a weakened π-component, changes both the charge separation and diradical character depending on the dihedral angle, as quantum mechanical calculations indicate. By varying the bulkiness of substituents at the imidazole-based NHO, it was possible to obtain different diphospha-indenylide species with different rotation angles in the solid state and hence varying diradical character.

View Article and Find Full Text PDF

Exploring the conformational space of molecules remains a challenge of fundamental importance to quantum chemistry: identification of relevant conformers at ambient conditions enables predictive simulations of almost arbitrary properties. Here, we propose a novel approach, called TTConf, to enable conformational sampling of large organic molecules where the combinatorial explosion of possible conformers prevents the use of a brute-force systematic conformer search. We employ tensor trains as a highly efficient dimensionality reduction algorithm, effectively reducing the scaling from exponential to polynomial.

View Article and Find Full Text PDF

Hydroxysilylene (HSi-OH) in the gas phase.

J Chem Phys

January 2025

Ideal Vacuum Products, LLC, 5910 Midway Park Blvd. NE, Albuquerque, New Mexico 87109, USA.

The hydroxysilylene (HSiOH) molecule has been spectroscopically identified in the gas phase for the first time. This highly reactive species was produced in a twin electric discharge jet using separate precursor streams of 16O2/18O2 and Si2H6/Si2D6, both diluted in high pressure argon. The strongest and most stable laser induced fluorescence (LIF) signals were obtained by applying an electric discharge to each of the precursor streams and then merging the discharge products just prior to expansion into vacuum.

View Article and Find Full Text PDF

Background: The realization of many protein functions requires binding with ligands. As a significant protein-binding ligand, ATP plays a crucial role in various biological processes. Currently, the precise prediction of ATP binding residues remains challenging.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!