|
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
|
