Watts, Abigail E., Maruyoshi, K, Hughes, Colan Evan, Brown, S and Harris, Kenneth David Maclean  ORCID: https://orcid.org/0000-0001-7855-8598
2016.
Combining the advantages of powder X-ray diffraction and NMR crystallography in structure determination of the pharmaceutical material cimetidine hydrochloride.
Crystal Growth and Design
16
(4)
, pp. 1798-1804.
10.1021/acs.cgd.6b00016
|
Preview |
PDF
- Published Version
Available under License Creative Commons Attribution. Download (1MB) | Preview |
Abstract
We report the crystal structure of the anhydrous phase of cimetidine hydrochloride, determined directly from powder X-ray diffraction data. The material was prepared by dehydration of the readily obtained monohydrate form of cimetidine hydrochloride, the only form for which a crystal structure has previously been reported. As such, solid-state dehydration processes typically yield the product phase as a microcrystalline powder, and structure determination was carried out directly from powder X-ray diffraction data, using the direct-space genetic algorithm technique for structure solution followed by Rietveld refinement. The structure determined from powder X-ray diffraction was further validated by calculating solid-state 13C NMR data for the crystal structure (using first-principles periodic DFT techniques within the GIPAW approach) and assessing the quality of agreement with the corresponding experimental solid-state 13C CPMAS NMR data. This strategy provides a robust vindication of the correctness of the crystal structure by assessing the quality of agreement of the structure both with experimental powder X-ray diffraction data and with experimental solid-state 13C NMR data.
| Item Type: | Article |
|---|---|
| Date Type: | Publication |
| Status: | Published |
| Schools: | Professional Services > Advanced Research Computing @ Cardiff (ARCCA) Schools > Chemistry |
| Subjects: | Q Science > QD Chemistry |
| Publisher: | American Chemical Society |
| ISSN: | 1528-7483 |
| Date of First Compliant Deposit: | 30 March 2016 |
| Date of Acceptance: | March 2016 |
| Last Modified: | 06 May 2023 05:06 |
| URI: | https://orca.cardiff.ac.uk/id/eprint/88126 |
Citation Data
Cited 54 times in Scopus. View in Scopus. Powered By Scopus® Data
Actions (repository staff only)
 |
Edit Item |
Dimensions
Dimensions