NMR crystallography of oxybuprocaine hydrochloride, Modification II
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Packing constraints and precise placement of functional groups are the reason that organic molecules in the crystalline state often display unusual physical or chemical properties not observed in solution. Here we report a single-crystal-to-single-crystal ...
We report here the first fully oh initio determination of C-13 NMR spectra for several crystal structures of cholesterol, observed in various biomaterials. We combine Gauge-Including Projector Augmented Waves (GIPAW) calculations at relaxed structures, ful ...
The new homoleptic ate U(III) siloxide [K(18c6)][U(OSi(O tBu)3)4] 2 was prepared in 69% yield by reduction of [U(OSi(OtBu)3)4] 3 with KC 8. The reaction of the neutral U(III) siloxide complex [U(OSi(O tBu)3)2(μ-OSi(OtBu) 3)]2 1 with adamantyl azide leads t ...
This article addresses, by means of computation and advanced experiments, one of the key challenges of NMR crystallography, namely the assignment of individual resonances to specific sites in a crystal structure. Moreover, it shows how NMR can be used for ...
We present magnetization and Se-77 Nuclear Magnetic Resonance (NMR) measurements in single crystals of the magnetoelectric compound Cu2OSeO3. The temperature and field dependence of the magnetization suggest a ferrimagnetic ordering at T-c similar or equal ...
Two molecules containing two phenylphosphaalkene moieties linked by an anthracene (1) or by a naphthalene (2) ring have been synthesized and their crystal structures have been determined. While electrochemical measurements show that these two systems are e ...
In recent years quantum antiferromagnets with an intrinsically disordered (“spin liquid”) ground state and an energy gap in the spin excitation spectrum have received a great deal of attention. In search for new experimental realizations of spin-ladder and ...
An efficient method for modelling a polytypic family is presented with the example of cimetidine in the form C polymorph. The method exploits the (3 + 1)-dimensional superspace model, which is a powerful tool for the description, prediction and understandi ...
The crystal structure of form 4 of the drug 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]benzoic acid is determined using a protocol for NMR powder crystallography at natural isotopic abundance combining solid-state H-1 NMR spectroscopy, crystal s ...
Four new heteroleptic iridium(III) complexes in the family Ir(dfppz)(2)((NN)-N-boolean AND), where Hdfppz = 1-(2,4-difluorophenyl)-1H-pyrazole and (NN)-N-boolean AND = 6-phenyl-2,2'-bipyridine (1), 4,4'-(di-tert-butyl)-6-phenyl-2,2'-bipyridine (2), 4, ...