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Crystal structure of (1S,2S,5R)-5-acetylamino-4-oxo-2,3-diphenyl-1,3-thiazinan-1-ium-1-olate
The asymmetric unit of the enantiomerically pure title compound, C(18)H(18)N(2)O(3)S, comprises two independent molecules (A and B) 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 conformat...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5730286/ https://www.ncbi.nlm.nih.gov/pubmed/29250349 http://dx.doi.org/10.1107/S2056989017012488 |
Sumario: | The asymmetric unit of the enantiomerically pure title compound, C(18)H(18)N(2)O(3)S, comprises two independent molecules (A and B) 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 molecules. The O atom on the S atom of the ring is pseudo-axial on the thiazine ring and trans to both a phenyl group substituent and the acetamide group in each case. The two benzene rings in each molecule are almost orthogonal to each other, with interplanar 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 thiazine ring. Both molecules show a weak intramolecular C—H⋯O interaction between H-atom donors of one of the phenyl rings and the acetamide group. In the crystal, an intermolecular N—H⋯O(thiazine) hydrogen bond links B molecules along the 2(1) (b) screw axis and, in addition, an N—H⋯O(acetamide) hydrogen bond links A and B molecules across a. A two-dimensional layered structure lying parallel to (001) is generated, also involving weak intermolecular C—H⋯O interactions. |
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