Manuel Cordova^1*, Lyndon Emsley^1*

1 Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

* Corresponding authors emails: manuel.cordova@epfl.ch, lyndon.emsley@epfl.ch

DOI10.24435/materialscloud:98-sx [version v1]

Publication date: Jul 11, 2023

How to cite this record

Manuel Cordova, Lyndon Emsley, Chemical shift-dependent interaction maps in molecular solids, Materials Cloud Archive 2023.109 (2023), doi: 10.24435/materialscloud:98-sx.

Description

Structure determination of molecular solids through NMR crystallography relies on the generation of a comprehensive set of candidate crystal structures and on the comparison of chemical shifts computed for those candidates with experimental values. Exploring the polymorph landscape of molecular solids requires extensive computational power, which leads to a significant bottleneck in the generation of the set of candidate crystals by crystal structure prediction (CSP) protocols. Here, we use a database of crystal structures with associated chemical shifts to construct three-dimensional interaction maps in molecular crystals directly derived from a molecular structure and its associated set of experimentally measured chemical shifts. We show how the maps obtained can be used to identify structural constraints for accelerating CSP protocols and to evaluate the likelihood of candidate crystal structures without requiring DFT-level chemical shift computations.

Materials Cloud sections using this data

Files

File name	Size	Description
db.zip MD5md5:d39e256254668486f948194877ee903a	3.6 GiB	Database of chemical shifts and covalent environments. The database files are given in SQLite format, and are processed by the code in the "db" module of the "ProbAsn" library.
Structs.zip MD5md5:db8df0255fbd73db943fa894dd829312	919.1 MiB	Database of crystal structures with DFTB-relaxed proton positions
crystal_structures.zip MD5md5:4c9de761a6b349109632bf6268cd4374	25.1 KiB	X-ray crystal structures and conformers used to construct the interaction maps
candidates.zip MD5md5:ad77ae4cb966c92bfd532f09f8c94b43	69.6 KiB	Sets of candidate crystal structures for AZD8329 form 4 and AZD5718
maps_AZD8329_form1.zip MD5md5:c0368395d1b313969cd5d32e1163823e	444.9 MiB	Interaction maps obtained for AZD8329 form 1
maps_AZD8329_form4.zip MD5md5:2cd35872e71257f3d42982b9a112694a	484.7 MiB	Interaction maps obtained for AZD8329 form 4
maps_AZD5718.zip MD5md5:bece73c06628fb79d8e7f95a5a5c46ab	407.2 MiB	Interaction maps obtained for AZD5718
maps_decitabine.zip MD5md5:571ef3f3475b35f51d7db3560eb75093	130.1 MiB	Interaction maps obtained for decitabine
maps_lisinopril_dihydrate.zip MD5md5:6766a7517dfdeff79829ae83cbcfd71f	389.7 MiB	Interaction maps obtained for lisinopril dihydrate
libraries.zip MD5md5:80b1f3c66d95209e576decb62b1fcda9	1.9 MiB	Python libraries needed to run the scripts
scripts.zip MD5md5:712e33993557671bc4128befa1c20b02	431.3 KiB	Scripts used to construct the interaction maps and score candidates

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

MARVEL/DD1 NMR Statistics Chemical shift