Benzyl 2-(4-bromo­anilino)-4,4-dimethyl-6-oxo­cyclo­hex-1-enecarbodithio­ate: second triclinic polymorph

The title structure, C(22)H(22)BrNOS(2), is a triclinic modification. Whereas the other reported modification crystallizes with just one mol­ecule in the asymmetric unit, the present modification has Z′ = 2. The six-membered cyclo­hexene ring adopts an envelope conformation, with the C atom bearing...

Descripción completa

Detalles Bibliográficos
Autores principales: El Ashry, El Sayed H., Amer, Mohammed R., Shah, M. Raza, Ng, Seik Weng
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2009
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2968632/
https://www.ncbi.nlm.nih.gov/pubmed/21582252
http://dx.doi.org/10.1107/S1600536809006151
_version_ 1782189937871814656
author El Ashry, El Sayed H.
Amer, Mohammed R.
Shah, M. Raza
Ng, Seik Weng
author_facet El Ashry, El Sayed H.
Amer, Mohammed R.
Shah, M. Raza
Ng, Seik Weng
author_sort El Ashry, El Sayed H.
collection PubMed
description The title structure, C(22)H(22)BrNOS(2), is a triclinic modification. Whereas the other reported modification crystallizes with just one mol­ecule in the asymmetric unit, the present modification has Z′ = 2. The six-membered cyclo­hexene ring adopts an envelope conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.674 (4) Å from the plane passing through the other five atoms of the ring (r.m.s. deviation = 0.027 Å). For the second independent mol­ecule, the deviation is 0.669 (3) Å and the r.m.s. deviation is 0.010 Å. The mol­ecular conformation of both mol­ecules is stabilized by intra­molecular N—H⋯S hydrogen bonds.
format Text
id pubmed-2968632
institution National Center for Biotechnology Information
language English
publishDate 2009
publisher International Union of Crystallography
record_format MEDLINE/PubMed
spelling pubmed-29686322010-12-30 Benzyl 2-(4-bromo­anilino)-4,4-dimethyl-6-oxo­cyclo­hex-1-enecarbodithio­ate: second triclinic polymorph El Ashry, El Sayed H. Amer, Mohammed R. Shah, M. Raza Ng, Seik Weng Acta Crystallogr Sect E Struct Rep Online Organic Papers The title structure, C(22)H(22)BrNOS(2), is a triclinic modification. Whereas the other reported modification crystallizes with just one mol­ecule in the asymmetric unit, the present modification has Z′ = 2. The six-membered cyclo­hexene ring adopts an envelope conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.674 (4) Å from the plane passing through the other five atoms of the ring (r.m.s. deviation = 0.027 Å). For the second independent mol­ecule, the deviation is 0.669 (3) Å and the r.m.s. deviation is 0.010 Å. The mol­ecular conformation of both mol­ecules is stabilized by intra­molecular N—H⋯S hydrogen bonds. International Union of Crystallography 2009-02-25 /pmc/articles/PMC2968632/ /pubmed/21582252 http://dx.doi.org/10.1107/S1600536809006151 Text en © El Ashry et al. 2009 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
El Ashry, El Sayed H.
Amer, Mohammed R.
Shah, M. Raza
Ng, Seik Weng
Benzyl 2-(4-bromo­anilino)-4,4-dimethyl-6-oxo­cyclo­hex-1-enecarbodithio­ate: second triclinic polymorph
title Benzyl 2-(4-bromo­anilino)-4,4-dimethyl-6-oxo­cyclo­hex-1-enecarbodithio­ate: second triclinic polymorph
title_full Benzyl 2-(4-bromo­anilino)-4,4-dimethyl-6-oxo­cyclo­hex-1-enecarbodithio­ate: second triclinic polymorph
title_fullStr Benzyl 2-(4-bromo­anilino)-4,4-dimethyl-6-oxo­cyclo­hex-1-enecarbodithio­ate: second triclinic polymorph
title_full_unstemmed Benzyl 2-(4-bromo­anilino)-4,4-dimethyl-6-oxo­cyclo­hex-1-enecarbodithio­ate: second triclinic polymorph
title_short Benzyl 2-(4-bromo­anilino)-4,4-dimethyl-6-oxo­cyclo­hex-1-enecarbodithio­ate: second triclinic polymorph
title_sort benzyl 2-(4-bromo­anilino)-4,4-dimethyl-6-oxo­cyclo­hex-1-enecarbodithio­ate: second triclinic polymorph
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2968632/
https://www.ncbi.nlm.nih.gov/pubmed/21582252
http://dx.doi.org/10.1107/S1600536809006151
work_keys_str_mv AT elashryelsayedh benzyl24bromoanilino44dimethyl6oxocyclohex1enecarbodithioatesecondtriclinicpolymorph
AT amermohammedr benzyl24bromoanilino44dimethyl6oxocyclohex1enecarbodithioatesecondtriclinicpolymorph
AT shahmraza benzyl24bromoanilino44dimethyl6oxocyclohex1enecarbodithioatesecondtriclinicpolymorph
AT ngseikweng benzyl24bromoanilino44dimethyl6oxocyclohex1enecarbodithioatesecondtriclinicpolymorph

Ejemplares similares