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Open AccessArticle

Relation between Crystal Structures of Precursors and Final Products: Example of Vitamin D Intermediates

1
Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, 101 Żwirki i Wigury, 02-089 Warszawa, Poland
2
College of Inter-Faculty Individual Studies in Mathematics and Natural Sciences (MISMaP), University of Warsaw, 2C Stefana Banacha, 02-097 Warszawa, Poland
3
Faculty of Pharmacy, Department of Bioanalysis and Drug Analysis, Medical University of Warsaw, 1 Stefana Banacha, 02-097 Warszawa, Poland
*
Author to whom correspondence should be addressed.
Academic Editor: Derek J. McPhee
Molecules 2020, 25(8), 1802; https://doi.org/10.3390/molecules25081802
Received: 17 March 2020 / Revised: 3 April 2020 / Accepted: 10 April 2020 / Published: 14 April 2020
(This article belongs to the Special Issue Steroids-II)
In this paper, we proved that the solid-state structure of vitamin D analog is well represented by the structures of its structural fragments. This is important in predicting the biological activity of vitamin D analogs that are not available in the solid form. The previously published crystal structure of advanced vitamin D intermediate provided additional insights into vitamin D properties. A similar analysis based on simple vitamin D intermediate analogues showed that precursors crystallized in the space groups typical for vitamins D; geometrical parameters were related to the corresponding parameters in the vitamin D analogues; and crystal structures of the basic intermediates and their final products contained similar intermolecular interactions, essential for the infinite hydrogen bond motif observed in the vitamin D analogues. The energy of these interactions is related as shown by theoretical calculations, that is, energy frameworks analysis. Moreover, analysis of the hydrogen bonds motifs revealed a relation between these motifs and the absolute configuration of basic intermediates as well as the space orientation of the exocyclic methylene group in the final structures. View Full-Text
Keywords: hydrogen bonds; energy frameworks; intermolecular interactions hydrogen bonds; energy frameworks; intermolecular interactions
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MDPI and ACS Style

Wanat, M.; Malinska, M.; Kutner, A.; Woźniak, K. Relation between Crystal Structures of Precursors and Final Products: Example of Vitamin D Intermediates. Molecules 2020, 25, 1802.

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