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Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide

✍ Scribed by Robin K. Harris; Phuong Y. Ghi; Robert B. Hammond; Cai Yun Ma; Kevin J. Roberts; Jonathan R. Yates; Chris J. Pickard


Publisher
John Wiley and Sons
Year
2006
Tongue
English
Weight
365 KB
Volume
44
Category
Article
ISSN
0749-1581

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✦ Synopsis


Abstract

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.


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