3-(4-Chloro­benzene­sulfonamido)-5-methyl­cyclo­hex-2-en-1-one

For the title compound, C(13)H(14)ClNO(3)S, geometrical parameters, determined using X-ray diffraction techniques, are compared with those calculated by density functional theory (DFT), using hybrid exchange-correlation functional, B3LYP methods. The dihedral angle between the benzene ring and the c...

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Autores principales: Jackson, Patrice L., North, Henry, Alexander, Mariano S., Assey, Gervas E., Scott, Kenneth R., Butcher, Ray J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2011
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3200777/
https://www.ncbi.nlm.nih.gov/pubmed/22064753
http://dx.doi.org/10.1107/S1600536811030662
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author Jackson, Patrice L.
North, Henry
Alexander, Mariano S.
Assey, Gervas E.
Scott, Kenneth R.
Butcher, Ray J.
author_facet Jackson, Patrice L.
North, Henry
Alexander, Mariano S.
Assey, Gervas E.
Scott, Kenneth R.
Butcher, Ray J.
author_sort Jackson, Patrice L.
collection PubMed
description For the title compound, C(13)H(14)ClNO(3)S, geometrical parameters, determined using X-ray diffraction techniques, are compared with those calculated by density functional theory (DFT), using hybrid exchange-correlation functional, B3LYP methods. The dihedral angle between the benzene ring and the conjugated part of the cyclo­hexene ring is 87.47 (5)°. The cyclo­hexene ring and its substituents are disordered over two conformations, with occupancies of 0.786 (3) and 0.214 (3). In the crystal, mol­ecules are linked into chains in the c-axis direction by inter­molecular N—H⋯O(C=O) hydrogen bonds. C—H⋯O inter­actions are also observed.
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spelling pubmed-32007772011-11-06 3-(4-Chloro­benzene­sulfonamido)-5-methyl­cyclo­hex-2-en-1-one Jackson, Patrice L. North, Henry Alexander, Mariano S. Assey, Gervas E. Scott, Kenneth R. Butcher, Ray J. Acta Crystallogr Sect E Struct Rep Online Organic Papers For the title compound, C(13)H(14)ClNO(3)S, geometrical parameters, determined using X-ray diffraction techniques, are compared with those calculated by density functional theory (DFT), using hybrid exchange-correlation functional, B3LYP methods. The dihedral angle between the benzene ring and the conjugated part of the cyclo­hexene ring is 87.47 (5)°. The cyclo­hexene ring and its substituents are disordered over two conformations, with occupancies of 0.786 (3) and 0.214 (3). In the crystal, mol­ecules are linked into chains in the c-axis direction by inter­molecular N—H⋯O(C=O) hydrogen bonds. C—H⋯O inter­actions are also observed. International Union of Crystallography 2011-08-06 /pmc/articles/PMC3200777/ /pubmed/22064753 http://dx.doi.org/10.1107/S1600536811030662 Text en © Jackson et al. 2011 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Organic Papers
Jackson, Patrice L.
North, Henry
Alexander, Mariano S.
Assey, Gervas E.
Scott, Kenneth R.
Butcher, Ray J.
3-(4-Chloro­benzene­sulfonamido)-5-methyl­cyclo­hex-2-en-1-one
title 3-(4-Chloro­benzene­sulfonamido)-5-methyl­cyclo­hex-2-en-1-one
title_full 3-(4-Chloro­benzene­sulfonamido)-5-methyl­cyclo­hex-2-en-1-one
title_fullStr 3-(4-Chloro­benzene­sulfonamido)-5-methyl­cyclo­hex-2-en-1-one
title_full_unstemmed 3-(4-Chloro­benzene­sulfonamido)-5-methyl­cyclo­hex-2-en-1-one
title_short 3-(4-Chloro­benzene­sulfonamido)-5-methyl­cyclo­hex-2-en-1-one
title_sort 3-(4-chloro­benzene­sulfonamido)-5-methyl­cyclo­hex-2-en-1-one
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3200777/
https://www.ncbi.nlm.nih.gov/pubmed/22064753
http://dx.doi.org/10.1107/S1600536811030662
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