scholarly journals Review of "Extending the applicability of P3D for structure determination of small molecules"

2020 ◽  
Author(s):  
Anonymous
Keyword(s):  
Small Molecules ◽  
Structure Determination

scholarly journals Extending the applicability of P3D for structure determination of small molecules

2021 ◽  
Vol 2 (1) ◽  
pp. 105-116
Author(s):  
Alain Ibáñez de Opakua ◽  
Markus Zweckstetter
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Small Molecules ◽  
Structure Determination ◽  
Structural Characteristics ◽  
Discrimination Power ◽  
Nmr Parameters ◽  
Structural Assignment ◽  
Nmr Data

Abstract. The application of anisotropic nuclear magnetic resonance (NMR) parameters for the correct structural assignment of small molecules requires the use of partially ordered media. Previously we demonstrated that the use of P3D simulations using poly(γ-benzyl-L-glutamate) (PBLG) as an alignment medium allows for the determination of the correct diastereomer from extremely sparse NMR data. Through the analysis of the structural characteristics of small molecules in different alignment media, here we show that when steric or electrostatic factors dominate the alignment, P3D-PBLG retains its diastereomer discrimination power. We also demonstrate that P3D simulations can define the different conformations of a flexible small molecule from sparse NMR data.

New procedure to obtain Bragg-reflection intensities from FULLPROF suite for powder crystal-structure determination using GEST and PECKCRYST programs

2010 ◽  
Vol 25 (4) ◽  
pp. 374-376
Author(s):  
Zhen Jie Feng ◽  
Yong Lei Zheng ◽  
Yu Ling Su ◽  
Biao Shao ◽  
Ming Tao Li ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Small Molecules ◽  
Powder Diffraction ◽  
Structure Determination ◽  
Bragg Reflection ◽  
Crystal Structure Determination ◽  
Diffraction Determination ◽  
Good Agreement

A useful procedure is described to rapidly obtain Bragg-reflection intensities from the FULLPROF suite, and the Bragg intensities can then be input into the GEST and the PECKCRYST programs for crystal-structure determination of small molecules. An example on using the new procedure for the structure determination from powder diffraction determination of hydrochlorothiazide (C7H8ClN3O4S2) is presented, and the powder-structure results obtained by the PECKCRYST program are in good agreement with previously reported single-crystal results.

scholarly journals MicroED and cannabinoid research

2021 ◽  
Vol 3 (1) ◽  
Author(s):  
Crist N. Filer
Keyword(s):  
Small Molecules ◽  
Structure Determination

AbstractMicroED has recently emerged as a convenient and powerful tool for the unequivocal structure determination of small molecules and it could likely be used in cannabinoid research as well.

scholarly journals Extending the applicability of P3D for structure determination of small molecules

2020 ◽  
Author(s):  
Alain Ibáñez de Opakua ◽  
Markus Zweckstetter
Keyword(s):  
Small Molecules ◽  
Small Molecule ◽  
Structure Determination ◽  
Structural Characteristics ◽  
Discrimination Power ◽  
Partially Ordered ◽  
Nmr Parameters ◽  
Structural Assignment ◽  
Nmr Data

Abstract. The application of anisotropic NMR parameters for the correct structural assignment of small molecules requires the use of partially ordered media. Previously we demonstrated that the use of P3D simulations using PBLG as alignment medium allows the determination of the correct diastereomer from extremely sparse NMR data. Through the analysis of the structural characteristics of small molecules in different alignment media we here show that when steric or electrostatic factors dominate the alignment, P3D-PBLG retains its diastereomer discrimination power. We also demonstrate that P3D simulations can define the different conformations of a flexible small molecule from sparse NMR data.

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