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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,...

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Detalles Bibliográficos
Autores principales: Santalla, Hugo, Argibay, Saray
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
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).
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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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