Crystal structure of (1R,3aR,7aR)-1-{(S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)tetrahydrofuran-2-yl]ethyl}-7a-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-one

Crystal structure of (1R,3aR,7aR)-1-{(S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)tetrahydrofuran-2-yl]ethyl}-7a-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-one

The title compound, C21H36O3, contains an oxolane ring, and six defined stereocentres and may serve as a useful synthon for the synthesis of calcitriol analogues. The configurations of the chiral C atoms of the side chain were unambiguously established in the refinement. In the crystal, C—H...O and...

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Main Authors: Andrea Martínez, Hugo Santalla, Fátima Garrido, Aliou Hamady Barry, Mohamed Gaye, Yagamare Fall Diop
Format: Article
Language:English
Published: International Union of Crystallography 2017-02-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
crystal structure
calcitriol
vitamin D
hydrogen bonding
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989016020648
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spelling doaj-fab4c413149349ea8bfdc5872a196dfc2020-11-25T01:48:26ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902017-02-0173211511710.1107/S2056989016020648hb7644Crystal structure of (1R,3aR,7aR)-1-{(S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)tetrahydrofuran-2-yl]ethyl}-7a-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-oneAndrea Martínez0Hugo Santalla1Fátima Garrido2Aliou Hamady Barry3Mohamed Gaye4Yagamare Fall Diop5Dipartamento Química Orgínica, Facultade de Química, Universidade de Vigo, E-36310, Vigo, SpainDipartamento Química Orgínica, Facultade de Química, Universidade de Vigo, E-36310, Vigo, SpainDipartamento Química Orgínica, Facultade de Química, Universidade de Vigo, E-36310, Vigo, SpainDépartement de Chimie, Faculté des Sciences, Université de Nouakchott, Nouakchott, MauritaniaDépartement de Chimie, Faculté des Sciences et Techniques, Université Cheikh Anta Diop, Dakar, SenegalDipartamento Química Orgínica, Facultade de Química, Universidade de Vigo, E-36310, Vigo, SpainThe title compound, C21H36O3, contains an oxolane ring, and six defined stereocentres and may serve as a useful synthon for the synthesis of calcitriol analogues. The configurations of the chiral C atoms of the side chain were unambiguously established in the refinement. In the crystal, C—H...O and extremely weak O—H...O hydrogen bonds arising from the sterically hindered alcohol group link the molecules into a three-dimensional network.http://scripts.iucr.org/cgi-bin/paper?S2056989016020648crystal structurecalcitriolvitamin Dhydrogen bonding
collection DOAJ
language English
format Article
sources DOAJ
author Andrea Martínez
Hugo Santalla
Fátima Garrido
Aliou Hamady Barry
Mohamed Gaye
Yagamare Fall Diop
spellingShingle Andrea Martínez
Hugo Santalla
Fátima Garrido
Aliou Hamady Barry
Mohamed Gaye
Yagamare Fall Diop
Crystal structure of (1R,3aR,7aR)-1-{(S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)tetrahydrofuran-2-yl]ethyl}-7a-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-one
Acta Crystallographica Section E: Crystallographic Communications
crystal structure
calcitriol
vitamin D
hydrogen bonding
author_facet Andrea Martínez
Hugo Santalla
Fátima Garrido
Aliou Hamady Barry
Mohamed Gaye
Yagamare Fall Diop
author_sort Andrea Martínez
title Crystal structure of (1R,3aR,7aR)-1-{(S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)tetrahydrofuran-2-yl]ethyl}-7a-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-one
title_short Crystal structure of (1R,3aR,7aR)-1-{(S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)tetrahydrofuran-2-yl]ethyl}-7a-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-one
title_full Crystal structure of (1R,3aR,7aR)-1-{(S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)tetrahydrofuran-2-yl]ethyl}-7a-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-one
title_fullStr Crystal structure of (1R,3aR,7aR)-1-{(S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)tetrahydrofuran-2-yl]ethyl}-7a-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-one
title_full_unstemmed Crystal structure of (1R,3aR,7aR)-1-{(S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)tetrahydrofuran-2-yl]ethyl}-7a-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-one
title_sort crystal structure of (1r,3ar,7ar)-1-{(s)-1-[(2r,5s)-5-(3-hydroxypentan-3-yl)tetrahydrofuran-2-yl]ethyl}-7a-methyl-2,3,3a,4,5,6,7,7a-octahydro-1h-inden-4-one
publisher International Union of Crystallography
series Acta Crystallographica Section E: Crystallographic Communications
issn 2056-9890
publishDate 2017-02-01
description The title compound, C21H36O3, contains an oxolane ring, and six defined stereocentres and may serve as a useful synthon for the synthesis of calcitriol analogues. The configurations of the chiral C atoms of the side chain were unambiguously established in the refinement. In the crystal, C—H...O and extremely weak O—H...O hydrogen bonds arising from the sterically hindered alcohol group link the molecules into a three-dimensional network.
topic crystal structure
calcitriol
vitamin D
hydrogen bonding
url http://scripts.iucr.org/cgi-bin/paper?S2056989016020648
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