Crystal structure and spectroscopic properties of N0 -methoxycarbonylsulfenyl-substituted ureas, CH3OC(O)SN(H)C(O)NRR0 [R = H, R0 = AC(CH3)3 and R = R0 = ACH2CH3]

Autores
Torrico Vallejos, Sonia; Erben, Mauricio Federico; Gómez Ruiz, Santiago; Hey Hawkins, Evamarie; Echeverría, Gustavo Alberto; Piro, Oscar Enrique; Della Védova, Carlos Omar
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Structural and spectroscopic properties of N,N-diethyl- (I) and N-tert-butyl-N0 -methoxycarbonylsulfenyl urea (II) are analyzed using a combined approach with data obtained from X-ray diffraction, vibrational spectra and quantum chemical calculations. The molecular structures of CH3OC(O)SN(H)C(O)N(CH2CH3)2 (I) and CH3OC(O)SN(H)C(O)N(H)C(CH3)3 (II), the later co-crystallized with ethyl acetate (II 1/2EtOAc), were determined by X-ray diffraction methods. Compound I crystallizes in the triclinic space group P- 1 and II0.5EtOAc in the orthorhombic space group Pnma. In I, there are two independent but closely related molecules in the asymmetric unit whose conformations differ only in the orientation of the terminal N(CH2CH3)2 groups. Neighboring molecules in I exhibit NAHO interaction giving rise to a polymeric chains. The conformation of the OAC@OASANAC@OAN skeleton of II is almost identical to the corresponding one of both molecules of I. Neighboring molecules in II are linked through bifurcated NAHOHAN interactions giving rise to a polymeric chain. The vibrational properties have been studied by FTIR and FT-Raman spectroscopy along with quantum chemical calculations at the B3LYP/6- 311+G level.
Fil: Torrico Vallejos, Sonia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina. Universidad Mayor de San Simón; Bolivia
Fil: Erben, Mauricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Gómez Ruiz, Santiago. Universität Leipzig; Alemania
Fil: Hey Hawkins, Evamarie. Universität Leipzig; Alemania
Fil: Echeverría, Gustavo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Piro, Oscar Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Della Védova, Carlos Omar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Química. Laboratorio de Servicios a la Industria y al Sistema Científico; Argentina
Materia
Methoxycarbonylsulfenyl-Substituted Ureas
Structural Properties
Spectroscopic Properties
X-Ray Diffraction
Vibrational Spectra
Queantum Chemical Calculations
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acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
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CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
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oai:ri.conicet.gov.ar:11336/24492
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/24492
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Crystal structure and spectroscopic properties of N0 -methoxycarbonylsulfenyl-substituted ureas, CH3OC(O)SN(H)C(O)NRR0 [R = H, R0 = AC(CH3)3 and R = R0 = ACH2CH3]Torrico Vallejos, SoniaErben, Mauricio FedericoGómez Ruiz, SantiagoHey Hawkins, EvamarieEcheverría, Gustavo AlbertoPiro, Oscar EnriqueDella Védova, Carlos OmarMethoxycarbonylsulfenyl-Substituted UreasStructural PropertiesSpectroscopic PropertiesX-Ray DiffractionVibrational SpectraQueantum Chemical Calculationshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Structural and spectroscopic properties of N,N-diethyl- (I) and N-tert-butyl-N0 -methoxycarbonylsulfenyl urea (II) are analyzed using a combined approach with data obtained from X-ray diffraction, vibrational spectra and quantum chemical calculations. The molecular structures of CH3OC(O)SN(H)C(O)N(CH2CH3)2 (I) and CH3OC(O)SN(H)C(O)N(H)C(CH3)3 (II), the later co-crystallized with ethyl acetate (II 1/2EtOAc), were determined by X-ray diffraction methods. Compound I crystallizes in the triclinic space group P- 1 and II0.5EtOAc in the orthorhombic space group Pnma. In I, there are two independent but closely related molecules in the asymmetric unit whose conformations differ only in the orientation of the terminal N(CH2CH3)2 groups. Neighboring molecules in I exhibit NAHO interaction giving rise to a polymeric chains. The conformation of the OAC@OASANAC@OAN skeleton of II is almost identical to the corresponding one of both molecules of I. Neighboring molecules in II are linked through bifurcated NAHOHAN interactions giving rise to a polymeric chain. The vibrational properties have been studied by FTIR and FT-Raman spectroscopy along with quantum chemical calculations at the B3LYP/6- 311+G level.Fil: Torrico Vallejos, Sonia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina. Universidad Mayor de San Simón; BoliviaFil: Erben, Mauricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; ArgentinaFil: Gómez Ruiz, Santiago. Universität Leipzig; AlemaniaFil: Hey Hawkins, Evamarie. Universität Leipzig; AlemaniaFil: Echeverría, Gustavo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; ArgentinaFil: Piro, Oscar Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; ArgentinaFil: Della Védova, Carlos Omar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Química. Laboratorio de Servicios a la Industria y al Sistema Científico; ArgentinaElsevier Science2013-04-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/24492Torrico Vallejos, Sonia; Erben, Mauricio Federico; Gómez Ruiz, Santiago; Hey Hawkins, Evamarie; Echeverría, Gustavo Alberto; et al.; Crystal structure and spectroscopic properties of N0 -methoxycarbonylsulfenyl-substituted ureas, CH3OC(O)SN(H)C(O)NRR0 [R = H, R0 = AC(CH3)3 and R = R0 = ACH2CH3]; Elsevier Science; Journal of Molecular Structure; 1037; 10-4-2013; 116-1210022-2860CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2012.12.047info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0022286012011970info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:43:03Zoai:ri.conicet.gov.ar:11336/24492instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-22 11:43:03.41CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Crystal structure and spectroscopic properties of N0 -methoxycarbonylsulfenyl-substituted ureas, CH3OC(O)SN(H)C(O)NRR0 [R = H, R0 = AC(CH3)3 and R = R0 = ACH2CH3]
title Crystal structure and spectroscopic properties of N0 -methoxycarbonylsulfenyl-substituted ureas, CH3OC(O)SN(H)C(O)NRR0 [R = H, R0 = AC(CH3)3 and R = R0 = ACH2CH3]
spellingShingle Crystal structure and spectroscopic properties of N0 -methoxycarbonylsulfenyl-substituted ureas, CH3OC(O)SN(H)C(O)NRR0 [R = H, R0 = AC(CH3)3 and R = R0 = ACH2CH3]
Torrico Vallejos, Sonia
Methoxycarbonylsulfenyl-Substituted Ureas
Structural Properties
Spectroscopic Properties
X-Ray Diffraction
Vibrational Spectra
Queantum Chemical Calculations
title_short Crystal structure and spectroscopic properties of N0 -methoxycarbonylsulfenyl-substituted ureas, CH3OC(O)SN(H)C(O)NRR0 [R = H, R0 = AC(CH3)3 and R = R0 = ACH2CH3]
title_full Crystal structure and spectroscopic properties of N0 -methoxycarbonylsulfenyl-substituted ureas, CH3OC(O)SN(H)C(O)NRR0 [R = H, R0 = AC(CH3)3 and R = R0 = ACH2CH3]
title_fullStr Crystal structure and spectroscopic properties of N0 -methoxycarbonylsulfenyl-substituted ureas, CH3OC(O)SN(H)C(O)NRR0 [R = H, R0 = AC(CH3)3 and R = R0 = ACH2CH3]
title_full_unstemmed Crystal structure and spectroscopic properties of N0 -methoxycarbonylsulfenyl-substituted ureas, CH3OC(O)SN(H)C(O)NRR0 [R = H, R0 = AC(CH3)3 and R = R0 = ACH2CH3]
title_sort Crystal structure and spectroscopic properties of N0 -methoxycarbonylsulfenyl-substituted ureas, CH3OC(O)SN(H)C(O)NRR0 [R = H, R0 = AC(CH3)3 and R = R0 = ACH2CH3]
dc.creator.none.fl_str_mv Torrico Vallejos, Sonia
Erben, Mauricio Federico
Gómez Ruiz, Santiago
Hey Hawkins, Evamarie
Echeverría, Gustavo Alberto
Piro, Oscar Enrique
Della Védova, Carlos Omar
author Torrico Vallejos, Sonia
author_facet Torrico Vallejos, Sonia
Erben, Mauricio Federico
Gómez Ruiz, Santiago
Hey Hawkins, Evamarie
Echeverría, Gustavo Alberto
Piro, Oscar Enrique
Della Védova, Carlos Omar
author_role author
author2 Erben, Mauricio Federico
Gómez Ruiz, Santiago
Hey Hawkins, Evamarie
Echeverría, Gustavo Alberto
Piro, Oscar Enrique
Della Védova, Carlos Omar
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv Methoxycarbonylsulfenyl-Substituted Ureas
Structural Properties
Spectroscopic Properties
X-Ray Diffraction
Vibrational Spectra
Queantum Chemical Calculations
topic Methoxycarbonylsulfenyl-Substituted Ureas
Structural Properties
Spectroscopic Properties
X-Ray Diffraction
Vibrational Spectra
Queantum Chemical Calculations
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Structural and spectroscopic properties of N,N-diethyl- (I) and N-tert-butyl-N0 -methoxycarbonylsulfenyl urea (II) are analyzed using a combined approach with data obtained from X-ray diffraction, vibrational spectra and quantum chemical calculations. The molecular structures of CH3OC(O)SN(H)C(O)N(CH2CH3)2 (I) and CH3OC(O)SN(H)C(O)N(H)C(CH3)3 (II), the later co-crystallized with ethyl acetate (II 1/2EtOAc), were determined by X-ray diffraction methods. Compound I crystallizes in the triclinic space group P- 1 and II0.5EtOAc in the orthorhombic space group Pnma. In I, there are two independent but closely related molecules in the asymmetric unit whose conformations differ only in the orientation of the terminal N(CH2CH3)2 groups. Neighboring molecules in I exhibit NAHO interaction giving rise to a polymeric chains. The conformation of the OAC@OASANAC@OAN skeleton of II is almost identical to the corresponding one of both molecules of I. Neighboring molecules in II are linked through bifurcated NAHOHAN interactions giving rise to a polymeric chain. The vibrational properties have been studied by FTIR and FT-Raman spectroscopy along with quantum chemical calculations at the B3LYP/6- 311+G level.
Fil: Torrico Vallejos, Sonia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina. Universidad Mayor de San Simón; Bolivia
Fil: Erben, Mauricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Gómez Ruiz, Santiago. Universität Leipzig; Alemania
Fil: Hey Hawkins, Evamarie. Universität Leipzig; Alemania
Fil: Echeverría, Gustavo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Piro, Oscar Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Della Védova, Carlos Omar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Química. Laboratorio de Servicios a la Industria y al Sistema Científico; Argentina
description Structural and spectroscopic properties of N,N-diethyl- (I) and N-tert-butyl-N0 -methoxycarbonylsulfenyl urea (II) are analyzed using a combined approach with data obtained from X-ray diffraction, vibrational spectra and quantum chemical calculations. The molecular structures of CH3OC(O)SN(H)C(O)N(CH2CH3)2 (I) and CH3OC(O)SN(H)C(O)N(H)C(CH3)3 (II), the later co-crystallized with ethyl acetate (II 1/2EtOAc), were determined by X-ray diffraction methods. Compound I crystallizes in the triclinic space group P- 1 and II0.5EtOAc in the orthorhombic space group Pnma. In I, there are two independent but closely related molecules in the asymmetric unit whose conformations differ only in the orientation of the terminal N(CH2CH3)2 groups. Neighboring molecules in I exhibit NAHO interaction giving rise to a polymeric chains. The conformation of the OAC@OASANAC@OAN skeleton of II is almost identical to the corresponding one of both molecules of I. Neighboring molecules in II are linked through bifurcated NAHOHAN interactions giving rise to a polymeric chain. The vibrational properties have been studied by FTIR and FT-Raman spectroscopy along with quantum chemical calculations at the B3LYP/6- 311+G level.
publishDate 2013
dc.date.none.fl_str_mv 2013-04-10
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/24492
Torrico Vallejos, Sonia; Erben, Mauricio Federico; Gómez Ruiz, Santiago; Hey Hawkins, Evamarie; Echeverría, Gustavo Alberto; et al.; Crystal structure and spectroscopic properties of N0 -methoxycarbonylsulfenyl-substituted ureas, CH3OC(O)SN(H)C(O)NRR0 [R = H, R0 = AC(CH3)3 and R = R0 = ACH2CH3]; Elsevier Science; Journal of Molecular Structure; 1037; 10-4-2013; 116-121
0022-2860
CONICET Digital
CONICET
url http://hdl.handle.net/11336/24492
identifier_str_mv Torrico Vallejos, Sonia; Erben, Mauricio Federico; Gómez Ruiz, Santiago; Hey Hawkins, Evamarie; Echeverría, Gustavo Alberto; et al.; Crystal structure and spectroscopic properties of N0 -methoxycarbonylsulfenyl-substituted ureas, CH3OC(O)SN(H)C(O)NRR0 [R = H, R0 = AC(CH3)3 and R = R0 = ACH2CH3]; Elsevier Science; Journal of Molecular Structure; 1037; 10-4-2013; 116-121
0022-2860
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2012.12.047
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0022286012011970
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
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reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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