Please enable JavaScript in your browser. It is required to use most of the features of Dataverse.

Centrum Badań Molekularnych i Makromolekularnych PAN

Select dataverse

Add dataset

Metrics

1 Download 1 Citation

Share Dataset

Share this dataset on your favorite social media networks.

Solid-state forms of darifenacin

Version 1.0

Dudek, Marta, 2025, "Solid-state forms of darifenacin", https://doi.org/10.18150/5MNH59, RepOD, V1

Learn about Data Citation Standards.

Description

This dataset includes: xy PXRD files, raw NMR Bruker files, DSC and TGA text files, IR data csv file, files generated in theoretical calculations (Gaussian log files, Castep output files, cif output files from Castep, data used for creating CSP plots) - their detailed description can be found in description-of-files-content.txt file.

The dataset also contains a text of an accepted manuscript entitled 'Understanding the stability of amorphous form of darifenacin' and accompanying raw experimental data.

The manuscript describes experimental and computational investigation into crystallization preferences of darifenacin free base. It discloses a single-crystal X-ray determination of two crystal structures of darifenacin, a hydrate and a toluene solvate, as well as solid-state NMR investigation of these forms and an amorphous form, which experimentally appeared to be very stable. The conducted CSP calculations provide an explanation of the experimental observations as to the stability of solvated and non-solvated forms. The manuscript was sent and accepted for publication in CrystEngComm journal.

Subject

Chemistry; Medicine, Health and Life Sciences

Keyword

darifenacin, solid-state NMR, crystal forms, CSP calculations

Related Publication

Przemysław Nowak, Anna Pietrzak, Marta K. Dudek, Understanding the stability of amorphous form of darifenacin, CrystEngComm, 2025, 27, 1927-1938. https://doi.org/10.1039/D4CE01257G https://doi.org/10.1039/D4CE01257G doi: 10.1039/D4CE01257G

License

Different licenses for individual files

Find

1 to 8 of 8 Files

			Original Format Archival Format (.tab)
		description_of_files_content.txt Plain Text - 5.3 KB - Mar 25, 2025 - 0 Downloads MD5: 2b326eeb1d4452e71411c953a41f2fbc License: CC0 Creative Commons Zero 1.0 Text file describing the content of the dataset and its folders	Preview Download
		Darifenacin_paper_revision_13022025_clean.pdf Adobe PDF - 1.8 MB - Mar 25, 2025 - 1 Download MD5: 8bae824a9a82055ec9b11d26240621b5 License: CC BY - Creative Commons Attribution 4.0 main manuscript text	Preview Download
		NMR_raw_data.zip ZIP Archive - 10.2 MB - Mar 25, 2025 - 0 Downloads MD5: a4ef2610ddb542a6093f8cc577709b2b License: CC BY - Creative Commons Attribution 4.0 raw NMR data for darifenacin solid state forms	Download
		pxrd_data_for_deposition.zip ZIP Archive - 595.4 KB - Mar 25, 2025 - 0 Downloads MD5: 858ee48adaa4f64e072ea86a59cf92ec License: CC BY - Creative Commons Attribution 4.0 PXRD data for darifenacin solid-state forms in xy format	Download
		DSC.zip ZIP Archive - 165.2 KB - Mar 25, 2025 - 0 Downloads MD5: 6544dcbfeef34485ce69e03b1c6717e1 License: CC BY - Creative Commons Attribution 4.0 DSC data collected for solid forms of darifenacin	Download
		TGA.zip ZIP Archive - 868.0 KB - Mar 25, 2025 - 0 Downloads MD5: 120564cebe743a165c8543ce668c64da License: CC BY - Creative Commons Attribution 4.0 TGA data collected for solid forms of darifenacin	Download
		files_from_calculations.zip ZIP Archive - 73.7 MB - Mar 25, 2025 - 0 Downloads MD5: deb2e641f8bfe2c601d3c03fbde41bdc License: CC BY - Creative Commons Attribution 4.0 Output files from Gaussian and Castep calculations	Download
		IR_data.tab Tabular Data - Original format: Comma Separated Values - 349.0 KB - Mar 25, 2025 - 0 Downloads License: CC BY - Creative Commons Attribution 4.0 6 Variables, 7469 Observations - UNF:6:p/czPaACMN0rdyHuWO1PeA== FT-IR text data for solid forms of darifenacin	Preview Original File Format (Comma Separated Values) Tab-Delimited RData Format Variable Metadata Data File Citation RIS EndNote XML BibTeX

Select File(s)

Please select a file or files to be deleted.

Delete Files

The file(s) will be deleted after you click on the Delete button.

Files will not be removed from previously published versions of the dataset.

Select File(s)

Please select a file or files to be edited.

Select File(s)

Please select a file or files to be edited.

Select File(s)

Please select a file or files to be edited.

Edit license

License

For selected file(s) set a license to

Select File(s)

Please select a file or files to be downloaded.

Select File(s)

Please select a file or files for access request.

Select File(s)

Please select restricted file(s) to be unrestricted.

Request Access

You need to Log In/Sign Up to request access to this file.

Continue

Dataset Terms

Please confirm and/or complete the information needed below in order to continue.

Asterisks indicate required fields

Request Access

Access to file(s) subject to additional consent under following conditions:

Package File Download

Restricted Files Selected

The restricted file(s) selected may not be downloaded because you have not been granted access.

Restricted Files Selected

The restricted file(s) selected may not be downloaded because you have not been granted access.

Click Continue to download the files you have access to download.

Delete Dataset

Are you sure you want to delete this dataset and all of its files? You cannot undelete this dataset.

Embargo

Are you sure you want to lift the embargo?

Once you lift the embargo, you will not be able to set it again.

Delete Draft Version

Are you sure you want to delete this draft version? Files will be reverted to the most recently published version. You cannot undelete this draft.

Dataset Private URL

Use a Private URL to allow those without Dataverse accounts to access your dataset. For more information about the Private URL feature, please refer to the User Guide.

Private URL has not been created.

Dataset Private URL

Are you sure you want to disable the Private URL? If you have shared the Private URL with others they will no longer be able to use it to access your dataset.

Submit for Review

You will not be able to make changes to this dataset while it is in review.

Additional information for the dataset reviewer:

Submit

Publish Dataset

This dataset cannot be published until Centrum Badań Molekularnych i Makromolekularnych PAN is published. Would you like to publish both right now?

Once you publish this dataset it must remain published.

Publish Dataset

Are you sure you want to republish this dataset?

Select if this is a minor or major version update.

Minor Release (1.1)

Major Release (2.0)