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Crystal structure of (1,2,5)-5-acetyl-amino-4-oxo-2,3-diphenyl-1,3-thia-zinan-1-ium-1-olate. | LitMetric

Crystal structure of (1,2,5)-5-acetyl-amino-4-oxo-2,3-diphenyl-1,3-thia-zinan-1-ium-1-olate.

Acta Crystallogr E Crystallogr Commun

Pennsylvania State University, Schuylkill Campus, 200 University Drive, Schuylkill Haven, PA 17972, USA.

Published: October 2017

AI Article Synopsis

Article Abstract

The asymmetric unit of the enanti-omerically pure title compound, CHNOS, comprises two independent mol-ecules ( and ) having almost identical conformations. When overlayed, the alignment-r.m.s. deviation value is 0.30 Å. The six-membered heterocycle has a twisted half-chair conformation in both mol-ecules. The O atom on the S atom of the ring is pseudo-axial on the thia-zine ring and to both a phenyl group substituent and the acetamide group in each case. The two benzene rings in each mol-ecule are almost orthogonal to each other, with inter-planar dihedral angles of 83.79 (17) and 86.95 (16)°. The acetamide group is pseudo-equatorial and a phenyl ring is pseudo-axial on the thia-zine ring. Both mol-ecules show a weak intra-molecular C-H⋯O inter-action between H-atom donors of one of the phenyl rings and the acetamide group. In the crystal, an inter-molecular N-H⋯O(thia-zine) hydrogen bond links mol-ecules along the 2 () screw axis and, in addition, an N-H⋯O(acetamide) hydrogen bond links and mol-ecules across . A two-dimensional layered structure lying parallel to (001) is generated, also involving weak inter-molecular C-H⋯O inter-actions.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5730286PMC
http://dx.doi.org/10.1107/S2056989017012488DOI Listing

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