NMR Crystallography: Toward Chemical Shift-Driven Crystal Structure Determination of the beta-Lactam Antibiotic Amoxicillin Trihydrate
authors Santos, SM; Rocha, J; Mafra, L
nationality International
journal CRYSTAL GROWTH & DESIGN
keywords SOLID-STATE NMR; MOLECULES; PACKING; RING; REFINEMENT; STRATEGY; PROTONS; FIELD
abstract We report a new strategy for NMR crystallography of multiple-component molecular crystals in which H-1 NMR chemical shifts enter directly in the structure generation step, governed by a genetic algorithm. Chemical shifts are also used in the structure-refinement step as pseudoforces acting on the models, leading to the lowest-energy structure. This methodology, which avoids the use of time-consuming ab initio chemical shift calculations, is successfully applied to powdered amoxicillin trihydrate, a widely used beta-lactamic antibiotic.;
publisher AMER CHEMICAL SOC
issn 1528-7483
year published 2013
volume 13
issue 6
beginning page 2390
ending page 2395
digital object identifier (doi) 10.1021/cg4002785
web of science category Chemistry, Multidisciplinary; Crystallography; Materials Science, Multidisciplinary
subject category Chemistry; Crystallography; Materials Science
unique article identifier WOS:000320153400019
  ciceco authors
  impact metrics
journal analysis (jcr 2019):
journal impact factor 4.089
5 year journal impact factor 3.771
category normalized journal impact factor percentile 74.819
dimensions (citation analysis):
altmetrics (social interaction):



 


Sponsors

1suponsers_list_ciceco.jpg