Literature DB >> 27115483

Furosemide's one little hydrogen atom: NMR crystallography structure verification of powdered molecular organics.

Cory M Widdifield1, Harry Robson1, Paul Hodgkinson1.   

Abstract

The potential of NMR crystallography to verify molecular crystal structures deposited in structural databases is evaluated, with two structures of the pharmaceutical furosemide serving as examples. While the structures differ in the placement of one H atom, using this approach, we verify one of the structures in the Cambridge Structural Database using quantitative tools, while establishing that the other structure does not meet the verification criteria.

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Year:  2016        PMID: 27115483     DOI: 10.1039/c6cc02171a

Source DB:  PubMed          Journal:  Chem Commun (Camb)        ISSN: 1359-7345            Impact factor:   6.222


  8 in total

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2.  Structure and physicochemical characterization of a naproxen-picolinamide cocrystal.

Authors:  Hannah E Kerr; Lorna K Softley; Kuthuru Suresh; Paul Hodgkinson; Ivana Radosavljevic Evans
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3.  The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine.

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Review 4.  Hydrogen Atomic Positions of O-H···O Hydrogen Bonds in Solution and in the Solid State: The Synergy of Quantum Chemical Calculations with ¹H-NMR Chemical Shifts and X-ray Diffraction Methods.

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Journal:  Molecules       Date:  2017-03-07       Impact factor: 4.411

5.  Combining X-ray and NMR Crystallography to Explore the Crystallographic Disorder in Salbutamol Oxalate.

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Journal:  Cryst Growth Des       Date:  2022-07-20       Impact factor: 4.010

6.  A Machine Learning Model of Chemical Shifts for Chemically and Structurally Diverse Molecular Solids.

Authors:  Manuel Cordova; Edgar A Engel; Artur Stefaniuk; Federico Paruzzo; Albert Hofstetter; Michele Ceriotti; Lyndon Emsley
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7.  Chemical shifts in molecular solids by machine learning.

Authors:  Federico M Paruzzo; Albert Hofstetter; Félix Musil; Sandip De; Michele Ceriotti; Lyndon Emsley
Journal:  Nat Commun       Date:  2018-10-29       Impact factor: 14.919

8.  An NMR crystallography investigation of furosemide.

Authors:  Miri Zilka; Jonathan R Yates; Steven P Brown
Journal:  Magn Reson Chem       Date:  2018-10-11       Impact factor: 2.447

  8 in total

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