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Solid‐state NMR and computational studies of 4‐methyl‐2‐nitroacetanilide
Author(s) -
Harris Robin K.,
Ghi Phuong Y.,
Hammond Robert B.,
Ma Cai Yun,
Roberts Kevin J.,
Yates Jonathan R.,
Pickard Chris J.
Publication year - 2006
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1779
Subject(s) - chemistry , solid state nuclear magnetic resonance , nuclear magnetic resonance spectroscopy , nuclear magnetic resonance crystallography , magic angle spinning , carbon 13 nmr satellite , crystallography , solid state , fluorine 19 nmr , computational chemistry , nuclear magnetic resonance , stereochemistry , physics
Studies on the solid‐state structure of two polymorphs of 4‐methyl‐2‐nitroacetanilide (MNA) were conducted using magic‐angle spinning 13 C, 15 N and 1 H NMR spectroscopy, together with first‐principles computations of NMR shielding (including use of a program that takes explicit account of the translational symmetry inherent in crystalline structures). The effects on 13 C chemical shifts of side‐chain rotations have been explored. Information derived from these studies was then incorporated within a systematic space‐search methodology for elucidation of trial crystallographic structures from powder XRD. Copyright © 2006 John Wiley & Sons, Ltd.