Crystal structure and Hirshfeld surface analysis of a pyrrolo-thia­zine complex

In the title compound, diethyl 2,2-dioxo-4-(thio­phen-2-yl)-1-[(thio­phen-2-yl)meth­yl]-3,4,6,7,8,8a-hexa­hydro-1H-pyrrolo­[2,1-c][1,4]thia­zine-1,3-di­carboxyl­ate, C(22)H(28)NO(6)S(3), the pyrrolo ring is in an envelope conformation while the thia­zine ring adopts a near chair conformation. The di...

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Autores principales: Sribala, R., Srinivasan, N., Rajalaksmi, P., Indumathi, S., Krishnakumar, R.V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8340966/
https://www.ncbi.nlm.nih.gov/pubmed/34422298
http://dx.doi.org/10.1107/S2056989021006642
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author Sribala, R.
Srinivasan, N.
Rajalaksmi, P.
Indumathi, S.
Krishnakumar, R.V.
author_facet Sribala, R.
Srinivasan, N.
Rajalaksmi, P.
Indumathi, S.
Krishnakumar, R.V.
author_sort Sribala, R.
collection PubMed
description In the title compound, diethyl 2,2-dioxo-4-(thio­phen-2-yl)-1-[(thio­phen-2-yl)meth­yl]-3,4,6,7,8,8a-hexa­hydro-1H-pyrrolo­[2,1-c][1,4]thia­zine-1,3-di­carboxyl­ate, C(22)H(28)NO(6)S(3), the pyrrolo ring is in an envelope conformation while the thia­zine ring adopts a near chair conformation. The dihedral angles between the thia­zine ring and the methyl­thienyl, thienyl and pyrrolo rings are 64.0 (2), 87.92 (7) and 5.6 (2)°, respectively. In the crystal, the mol­ecules are linked by weak C—H⋯O hydrogen bonds. A Hirshfeld surface analysis was performed to investigate the inter­molecular inter­actions. Disorder of the methyl­thienyl group with site occupancies of 0. 792 (3) and 0.208 (3) is observed
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spelling pubmed-83409662021-08-19 Crystal structure and Hirshfeld surface analysis of a pyrrolo-thia­zine complex Sribala, R. Srinivasan, N. Rajalaksmi, P. Indumathi, S. Krishnakumar, R.V. Acta Crystallogr E Crystallogr Commun Research Communications In the title compound, diethyl 2,2-dioxo-4-(thio­phen-2-yl)-1-[(thio­phen-2-yl)meth­yl]-3,4,6,7,8,8a-hexa­hydro-1H-pyrrolo­[2,1-c][1,4]thia­zine-1,3-di­carboxyl­ate, C(22)H(28)NO(6)S(3), the pyrrolo ring is in an envelope conformation while the thia­zine ring adopts a near chair conformation. The dihedral angles between the thia­zine ring and the methyl­thienyl, thienyl and pyrrolo rings are 64.0 (2), 87.92 (7) and 5.6 (2)°, respectively. In the crystal, the mol­ecules are linked by weak C—H⋯O hydrogen bonds. A Hirshfeld surface analysis was performed to investigate the inter­molecular inter­actions. Disorder of the methyl­thienyl group with site occupancies of 0. 792 (3) and 0.208 (3) is observed International Union of Crystallography 2021-07-02 /pmc/articles/PMC8340966/ /pubmed/34422298 http://dx.doi.org/10.1107/S2056989021006642 Text en © Sribala et al. 2021 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Research Communications
Sribala, R.
Srinivasan, N.
Rajalaksmi, P.
Indumathi, S.
Krishnakumar, R.V.
Crystal structure and Hirshfeld surface analysis of a pyrrolo-thia­zine complex
title Crystal structure and Hirshfeld surface analysis of a pyrrolo-thia­zine complex
title_full Crystal structure and Hirshfeld surface analysis of a pyrrolo-thia­zine complex
title_fullStr Crystal structure and Hirshfeld surface analysis of a pyrrolo-thia­zine complex
title_full_unstemmed Crystal structure and Hirshfeld surface analysis of a pyrrolo-thia­zine complex
title_short Crystal structure and Hirshfeld surface analysis of a pyrrolo-thia­zine complex
title_sort crystal structure and hirshfeld surface analysis of a pyrrolo-thia­zine complex
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8340966/
https://www.ncbi.nlm.nih.gov/pubmed/34422298
http://dx.doi.org/10.1107/S2056989021006642
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AT indumathis crystalstructureandhirshfeldsurfaceanalysisofapyrrolothiazinecomplex
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