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

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

doi:10.1107/S2056989021006642

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

Acta Crystallogr E Crystallogr Commun. 2021 Jul 2;77(Pt 8):770-774. doi: 10.1107/S2056989021006642. eCollection 2021 Aug 1.

Authors

R Sribala¹, N Srinivasan¹, P Rajalaksmi², S Indumathi³, R V Krishnakumar¹

Affiliations

¹ Department of Physics, Thiagarajar College, Madurai - 625 009, India.
² Department of Physics, M.G.R College, Hosur - 635130, India.
³ School of Chemistry, Madurai Kamaraj University, Madurai - 625 021, India.

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.

Keywords: Hirshfeld surface analysis; crystal structure; hydrogen bonding; pyrrolo derivatives; thiazine; two-dimensional fingerprint plots.