Modeling chemical reactions helps engineers virtually understand the chemistry, optimal size and design of the system, and how it interacts with other physics that may come into play. , HPLC of Formula: https://www.ambeed.com/products/26978-64-3.html, 26978-64-3, Name is 4-Hydroxybutane-1-sulfonic acid, molecular formula is C4H10O4S, belongs to thiazines compound. In a document, author is Yennawar, Hemant P., introduce the new discover.
Crystal structure of (1S, 2S, 5R)-5-acetylamino-4oxo-2,3-diphenyl-1,3-thiazinan-1-ium-1-olate
The asymmetric unit of the enantiomerically pure title compound, C18H18N2O3S, comprises two independent molecules (A and B) having almost identical conformations. When overlayed, the alignment-r. m. s. deviation value is 0.30 angstrom. 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)degrees. 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 center dot center dot center dot O interaction between H-atom donors of one of the phenyl rings and the acetamide group. In the crystal, an intermolecular N-H center dot center dot center dot O( thiazine) hydrogen bond links B molecules along the 21 (b) screw axis and, in addition, an N-H center dot center dot center dot 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 center dot center dot center dot O interactions.
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Reference:
Thiazine – an overview | ScienceDirect Topics,
,Thiazine | C4H5NS – PubChem