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Data archive for Chem Comm paper | Furosemide's one little hydrogen atom: NMR crystallography structure verification of powdered molecular organics Open Access

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.

Descriptions

Resource type

Dataset

Contributors

Creator: Widdifield, Cory ¹
Contact person: Hodgkinson, Paul ¹

¹ Durham University, UK

Funder

Engineering and Physical Sciences Research Council

Research methods

Other description

Keyword

solid-state NMR
NMR crystallography
crystal structure verification
hydrogen bonding

Subject

Nuclear magnetic resonance spectroscopy
Crystallography

Location

Language

English

Cited in

doi:10.1039/c6cc02171a

Identifier

ark:/32150/s1784k724
doi:10.15128/s1784k724

Rights

Creative Commons Attribution 4.0 International (CC BY)

Publisher

Durham University

Date Created

2016-04-19

File Details

Depositor

P. Hodgkinson

Date Uploaded

16 December 2015, 15:12:25

Date Modified

21 July 2016, 10:07:58

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Audits have not yet been run on this file.

Characterization

File format: zip (ZIP Format)

Mime type: application/zip

File size: 45672108

Last modified: 2016:04:21 12:22:01+01:00

Filename: Furosemide_dataarchive.zip

Original checksum: 49197fd2d34432b5cd55e392772b5873