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http://hdl.handle.net/10773/20710
Title: | NMR Crystallography: Toward Chemical Shift-Driven Crystal Structure Determination of the beta-Lactam Antibiotic Amoxicillin Trihydrate |
Author: | Santos, Sergio M. Rocha, Joao Mafra, Luis |
Keywords: | SOLID-STATE NMR MOLECULES PACKING RING REFINEMENT STRATEGY PROTONS FIELD |
Issue Date: | 2013 |
Publisher: | AMER CHEMICAL SOC |
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.; |
Peer review: | yes |
URI: | http://hdl.handle.net/10773/20710 |
DOI: | 10.1021/cg4002785 |
ISSN: | 1528-7483 |
Publisher Version: | 10.1021/cg4002785 |
Appears in Collections: | CICECO - Artigos |
Files in This Item:
File | Description | Size | Format | |
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NMR Crystallography Toward Chemical Shift-Driven Crystal Structure Determination of the β-Lactam Antibiotic Amoxicillin Trihydrate_10.1021cg4002785.pdf | 1.35 MB | Adobe PDF |
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