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Crystal structure and Hirshfeld surface analysis of a pyrrolo-thia-zine complex.

ABSTRACT: In the title compound, diethyl 2,2-dioxo-4-(thio-phen-2-yl)-1-[(thio-phen-2-yl)meth-yl]-3,4,6,7,8,8a-hexa-hydro-1H-pyrrolo-[2,1-c][1,4]thia-zine-1,3-di-carboxyl-ate, C₂₂H₂₈NO₆S₃, the pyrrolo ring is in an envelope conformation while the thia-zine ring adopts a near chair conformation. The dihedral angles between the thia-zine ring and the methyl-thienyl, thienyl and pyrrolo rings are 64.0 (2), 87.92 (7) and 5.6 (2)°, respectively. In the crystal, the mol-ecules are linked by weak C-H⋯O hydrogen bonds. A Hirshfeld surface analysis was performed to investigate the inter-molecular inter-actions. Disorder of the methyl-thienyl group with site occupancies of 0. 792 (3) and 0.208 (3) is observed.

SUBMITTER: Sribala R

PROVIDER: S-EPMC8340966 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of a pyrrolo-thia-zine complex.

Sribala R R Srinivasan N N Rajalaksmi P P Indumathi S S Krishnakumar R V RV

Acta crystallographica. Section E, Crystallographic communications 20210702 Pt 8

In the title compound, diethyl 2,2-dioxo-4-(thio-phen-2-yl)-1-[(thio-phen-2-yl)meth-yl]-3,4,6,7,8,8a-hexa-hydro-1H-pyrrolo-[2,1-c][1,4]thia-zine-1,3-di-carboxyl-ate, C22H28NO6S3, the pyrrolo ring is in an envelope conformation while the thia-zine ring adopts a near chair conformation. The dihedral angles between the thia-zine ring and the methyl-thienyl, thienyl and pyrrolo rings are 64.0 (2), 87.92 (7) and 5.6 (2)°, respectively. In the ...[more]

PMID: 34422298

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