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Crystal structure of (20S)-21-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-4-yl]-20-(4-methylpentyl)-5-pregnen-3β-ol with an unknown solvate
In the title cholesterol analogue, [systematic name: (3S,8S,9S,10R,13S,14S,17R)-17-{(S)-1-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-6-methylheptan-2-yl}-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol] C(32)H(53)N(3)O(2), a new chain,...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5946969/ https://www.ncbi.nlm.nih.gov/pubmed/29765747 http://dx.doi.org/10.1107/S2056989018003286 |
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author | Santalla, Hugo Argibay, Saray |
author_facet | Santalla, Hugo Argibay, Saray |
author_sort | Santalla, Hugo |
collection | PubMed |
description | In the title cholesterol analogue, [systematic name: (3S,8S,9S,10R,13S,14S,17R)-17-{(S)-1-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-6-methylheptan-2-yl}-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol] C(32)H(53)N(3)O(2), a new chain, including an intermediate triazole and a tertiary hydroxyl group in the terminal position, has been added at position 20 inducing a change in its stereochemistry. In the crystal, molecules are linked by O—H⋯O and O—H⋯N hydrogen bonds, forming layers lying parallel to (-201) and enclosing R (4) (4)(36) ring motifs. The isopropyl group is disordered about two positions with a refined occupancy ratio of 0.763 (5):0.237 (5). A region of disordered electron density was corrected for using the SQUEEZE routine in PLATON (Spek (2015). Acta Cryst. C71, 9–18). The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s). |
format | Online Article Text |
id | pubmed-5946969 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-59469692018-05-15 Crystal structure of (20S)-21-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-4-yl]-20-(4-methylpentyl)-5-pregnen-3β-ol with an unknown solvate Santalla, Hugo Argibay, Saray Acta Crystallogr E Crystallogr Commun Research Communications In the title cholesterol analogue, [systematic name: (3S,8S,9S,10R,13S,14S,17R)-17-{(S)-1-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-6-methylheptan-2-yl}-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol] C(32)H(53)N(3)O(2), a new chain, including an intermediate triazole and a tertiary hydroxyl group in the terminal position, has been added at position 20 inducing a change in its stereochemistry. In the crystal, molecules are linked by O—H⋯O and O—H⋯N hydrogen bonds, forming layers lying parallel to (-201) and enclosing R (4) (4)(36) ring motifs. The isopropyl group is disordered about two positions with a refined occupancy ratio of 0.763 (5):0.237 (5). A region of disordered electron density was corrected for using the SQUEEZE routine in PLATON (Spek (2015). Acta Cryst. C71, 9–18). The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s). International Union of Crystallography 2018-03-06 /pmc/articles/PMC5946969/ /pubmed/29765747 http://dx.doi.org/10.1107/S2056989018003286 Text en © Santalla and Argibay 2018 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/ |
spellingShingle | Research Communications Santalla, Hugo Argibay, Saray Crystal structure of (20S)-21-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-4-yl]-20-(4-methylpentyl)-5-pregnen-3β-ol with an unknown solvate |
title | Crystal structure of (20S)-21-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-4-yl]-20-(4-methylpentyl)-5-pregnen-3β-ol with an unknown solvate |
title_full | Crystal structure of (20S)-21-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-4-yl]-20-(4-methylpentyl)-5-pregnen-3β-ol with an unknown solvate |
title_fullStr | Crystal structure of (20S)-21-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-4-yl]-20-(4-methylpentyl)-5-pregnen-3β-ol with an unknown solvate |
title_full_unstemmed | Crystal structure of (20S)-21-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-4-yl]-20-(4-methylpentyl)-5-pregnen-3β-ol with an unknown solvate |
title_short | Crystal structure of (20S)-21-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-4-yl]-20-(4-methylpentyl)-5-pregnen-3β-ol with an unknown solvate |
title_sort | crystal structure of (20s)-21-[4-(2-hydroxypropan-2-yl)-1h-1,2,3-triazol-4-yl]-20-(4-methylpentyl)-5-pregnen-3β-ol with an unknown solvate |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5946969/ https://www.ncbi.nlm.nih.gov/pubmed/29765747 http://dx.doi.org/10.1107/S2056989018003286 |
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