5α,6α-Ep-oxy-7-norcholestan-3β-yl acetate

Bibliographic Details
Main Author: Andrade, L. C. R.
Publication Date: 2012
Other Authors: Paixão, J. A., Almeida, M. J. M., Carvalho, J. F. S., Silva, M. M. C.
Format: Article
Language: eng
Source: Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
Download full: https://hdl.handle.net/10316/109827
https://doi.org/10.1107/S1600536811054249
Summary: The title cholestan, C(28)H(46)O(3), was prepared by epoxidation of 7-norcholest-5-en-3β-yl acetate and crystallized by slow evaporation from an ethano-lic solution. All rings are trans fused. The 3β-acetate and the 17β-cholestane side chain are in equatorial positions. The mol-ecule is highly twisted due to its B-nor characteristic. A quantum chemical ab-initio Roothaan Hartree-Fock calculation of the equilibrium geometry of the isolated mol-ecule gives values for bond lengths and valency angles in close agreement with the experimental ones.
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spelling 5α,6α-Ep-oxy-7-norcholestan-3β-yl acetatesingle-crystal X-ray studyT = 293 K; mean (C–C) = 0.004 A°R factor = 0.048wR factor = 0.138data-to-parameter ratio = 21.7The title cholestan, C(28)H(46)O(3), was prepared by epoxidation of 7-norcholest-5-en-3β-yl acetate and crystallized by slow evaporation from an ethano-lic solution. All rings are trans fused. The 3β-acetate and the 17β-cholestane side chain are in equatorial positions. The mol-ecule is highly twisted due to its B-nor characteristic. A quantum chemical ab-initio Roothaan Hartree-Fock calculation of the equilibrium geometry of the isolated mol-ecule gives values for bond lengths and valency angles in close agreement with the experimental ones.International Union of Crystallography2012-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttps://hdl.handle.net/10316/109827https://hdl.handle.net/10316/109827https://doi.org/10.1107/S1600536811054249eng1600-5368Andrade, L. C. R.Paixão, J. A.Almeida, M. J. M.Carvalho, J. F. S.Silva, M. M. C.info:eu-repo/semantics/openAccessreponame:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiainstacron:RCAAP2023-10-30T12:26:47Zoai:estudogeral.uc.pt:10316/109827Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireinfo@rcaap.ptopendoar:https://opendoar.ac.uk/repository/71602025-05-29T06:01:29.104519Repositórios Científicos de Acesso Aberto de Portugal (RCAAP) - FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiafalse
dc.title.none.fl_str_mv 5α,6α-Ep-oxy-7-norcholestan-3β-yl acetate
title 5α,6α-Ep-oxy-7-norcholestan-3β-yl acetate
spellingShingle 5α,6α-Ep-oxy-7-norcholestan-3β-yl acetate
Andrade, L. C. R.
single-crystal X-ray study
T = 293 K; mean (C–C) = 0.004 A°
R factor = 0.048
wR factor = 0.138
data-to-parameter ratio = 21.7
title_short 5α,6α-Ep-oxy-7-norcholestan-3β-yl acetate
title_full 5α,6α-Ep-oxy-7-norcholestan-3β-yl acetate
title_fullStr 5α,6α-Ep-oxy-7-norcholestan-3β-yl acetate
title_full_unstemmed 5α,6α-Ep-oxy-7-norcholestan-3β-yl acetate
title_sort 5α,6α-Ep-oxy-7-norcholestan-3β-yl acetate
author Andrade, L. C. R.
author_facet Andrade, L. C. R.
Paixão, J. A.
Almeida, M. J. M.
Carvalho, J. F. S.
Silva, M. M. C.
author_role author
author2 Paixão, J. A.
Almeida, M. J. M.
Carvalho, J. F. S.
Silva, M. M. C.
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Andrade, L. C. R.
Paixão, J. A.
Almeida, M. J. M.
Carvalho, J. F. S.
Silva, M. M. C.
dc.subject.por.fl_str_mv single-crystal X-ray study
T = 293 K; mean (C–C) = 0.004 A°
R factor = 0.048
wR factor = 0.138
data-to-parameter ratio = 21.7
topic single-crystal X-ray study
T = 293 K; mean (C–C) = 0.004 A°
R factor = 0.048
wR factor = 0.138
data-to-parameter ratio = 21.7
description The title cholestan, C(28)H(46)O(3), was prepared by epoxidation of 7-norcholest-5-en-3β-yl acetate and crystallized by slow evaporation from an ethano-lic solution. All rings are trans fused. The 3β-acetate and the 17β-cholestane side chain are in equatorial positions. The mol-ecule is highly twisted due to its B-nor characteristic. A quantum chemical ab-initio Roothaan Hartree-Fock calculation of the equilibrium geometry of the isolated mol-ecule gives values for bond lengths and valency angles in close agreement with the experimental ones.
publishDate 2012
dc.date.none.fl_str_mv 2012-01
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv https://hdl.handle.net/10316/109827
https://hdl.handle.net/10316/109827
https://doi.org/10.1107/S1600536811054249
url https://hdl.handle.net/10316/109827
https://doi.org/10.1107/S1600536811054249
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 1600-5368
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv International Union of Crystallography
publisher.none.fl_str_mv International Union of Crystallography
dc.source.none.fl_str_mv reponame:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
instacron:RCAAP
instname_str FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
instacron_str RCAAP
institution RCAAP
reponame_str Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
collection Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
repository.name.fl_str_mv Repositórios Científicos de Acesso Aberto de Portugal (RCAAP) - FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
repository.mail.fl_str_mv info@rcaap.pt
_version_ 1833602551507845120

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