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Resolving Alternative Structure Determinations of Indapamide Using 13C Solid-State NMR [dataset] Open Access

The conflict between alternative crystal structures in the Cambridge Structural Database for the diuretic drug indapamide hemihydrate (IND) has been resolved with the aid of 13C solid-state NMR. IND is seen to contain multiple distinct molecules in the asymmetric unit (Z′ = 4) rather than exhibiting disorder in the orientation of sulfonamide groups. The NMR crystallographic approach is a more effective tool for distinguishing between alternative structures than naïve judgements of quality based on crystallographic refinement agreement factors.

Descriptions

Resource type

Dataset

Contributors

Creator: Paul Hodgkinson ¹
Contact person: Paul Hodgkinson ¹
Data collector: Caitlin L. Evans ¹

¹ Durham University

Funder

Engineering and Physical Sciences Research Council

Research methods

Other description

Keyword

Solid-state NMR
X-ray diffraction
Crystal structure

Subject

Location

Language

Cited in

Identifier

ark:/32150/r3bc386j22v
doi:10.15128/r2df65v796t

Rights

Creative Commons Attribution 4.0 International (CC BY)

Publisher

Durham University

Date Created

2022-03-02

File Details

Depositor

P. Hodgkinson

Date Uploaded

2 March 2022, 12:03:50

Date Modified

23 March 2022, 09:03:44

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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: 1830378

Last modified: 2022:03:02 17:08:09+00:00

Filename: Indapamide Data Bundle.zip

Original checksum: e9b38187f6732f5a98cf235a117fe363