Powder NMR crystallography of thymol

被引：169

作者：

Salager, Elodie ^{[1
]}

Stein, Robin S. ^{[1
]}

Pickard, Chris J. ^{[2
]}

Elena, Benedicte ^{[1
]}

Emsley, Lyndon ^{[1
]}

机构：

[1] Univ Lyon 1, CNRS, ENS Lyon UCB Lyon 1, Ctr RMN Tres Hauts Champs, F-69100 Villeurbanne, France

[2] Univ St Andrews, Sch Phys & Astron, Scottish Univ Phys Alliance, St Andrews KY16 9SS, Fife, Scotland

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2009年 / 11卷 / 15期

基金：

英国工程与自然科学研究理事会;

关键词：

SOLID-STATE NMR; MOLECULAR-STRUCTURE DETERMINATION; NUCLEAR-MAGNETIC-RESONANCE; SPECTRAL SPIN-DIFFUSION; H-1-H-1; DOUBLE-QUANTUM; CRYSTAL-STRUCTURES; 3D STRUCTURE; STRUCTURAL-CHARACTERIZATION; ROTATING SOLIDS; PULSE SEQUENCE;

D O I：

10.1039/b821018g

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A protocol for the structure determination of powdered solids at natural abundance by NMR is presented and illustrated for the case of the small drug molecule thymol. The procedure uses proton spirt-diffusion data front two-dimensional NMR experiments ill Combination with periodic DFT refinements incorporating H-1 and C-13 NMR chemical shifts. For thymol, the method yields a crtstal structure for the powdered sample, which differs by an atomic root-mean-square-deviation (all atoms except methyl group protons) of only 0.07 angstrom from the single crystal X-ray diffraction structure with DFT-optimized proton positions.

引用

页码：2610 / 2621

页数：12

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