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Dostęp zamkniętyEffect of Vitamin D Conformation on Interactions and Packing in the Crystal Lattice
| cris.lastimport.scopus | 2024-02-12T20:52:04Z |
| dc.abstract.en | The crystal and molecular structures of a series of structurally related analogues of 1,25-dihydroxyvitamin D2 and of the first analogue with all hydroxyl groups protected were established with single crystal X-ray structural analysis. With the use of the new structural data, we proposed that the A-ring conformation depends on hydrogen bonding of the hydroxyl groups of the A-ring. The A-ring of the 1α-hydroxylated vitamin D analogues exists in the solid state in a preferred chair β-conformation induced by direct hydrogen bonds between the 1-OH and 3-OH hydroxyl groups. In the same A-ring conformation, the vitamin D analogue interacts with the vitamin D receptor. Indirect hydrogen bonds between the A-ring hydroxyl groups, such as the ones through the water molecule, or hydrogen bonds between the A-ring hydroxyl groups and side-chain hydroxyl groups, induce the α-conformation. Theoretical calculations performed in vacuo showed that the β-form has a slightly lower energy than the α-form. Not only the hydroxyl groups but also the exocyclic methylene highly influences intermolecular interactions including the hydrogen bond pattern in the crystal lattices. |
| dc.affiliation | Uniwersytet Warszawski |
| dc.contributor.author | Malińska, Maura |
| dc.contributor.author | Kutner, Andrzej |
| dc.contributor.author | Woźniak, Krzysztof |
| dc.contributor.author | Wanat, Monika |
| dc.date.accessioned | 2024-01-24T22:31:17Z |
| dc.date.available | 2024-01-24T22:31:17Z |
| dc.date.issued | 2018 |
| dc.description.finance | Nie dotyczy |
| dc.description.number | 6 |
| dc.description.volume | 18 |
| dc.identifier.doi | 10.1021/ACS.CGD.8B00091 |
| dc.identifier.issn | 1528-7483 |
| dc.identifier.uri | https://repozytorium.uw.edu.pl//handle/item/105846 |
| dc.language | eng |
| dc.pbn.affiliation | chemical sciences |
| dc.relation.ispartof | Crystal Growth & Design |
| dc.relation.pages | 3385-3396 |
| dc.rights | ClosedAccess |
| dc.sciencecloud | nosend |
| dc.title | Effect of Vitamin D Conformation on Interactions and Packing in the Crystal Lattice |
| dc.type | JournalArticle |
| dspace.entity.type | Publication |