While the job of a research scientist varies, most chemistry careers in research are based in laboratories, where research is conducted by teams following scientific methods and standards. 5872-08-2, Name is (7,7-Dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonic acid, belongs to thiazines compound, is a common compound. In a pantent, author is Yennawar, Hemant P., once mentioned the new application about 5872-08-2, Synthetic Route of 5872-08-2.
Spontaneous resolution and crystal structure of (2S)-2-(3-nitrophenyl)-3-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4-one; crystal structure of rac-2-(4-nitrophenyl)-3-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4-one
The crystal structures of isomeric rac-2-(4-nitrophenyl)-3-phenyl-2,3,5,6-tetra-hydro-4H-1,3-thiazin-4-one (C16H14N2O3S) (1) and (2S)-2-(3-nitrophenyl)-3-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4-one (C16H14N2O3S) (2) are reported here. While 1 crystallizes in a centrosymmetric space group, the crystal of 2 chosen for data collection has molecules only with (2S) chirality. This is the result of spontaneous resolution during crystallization, as the synthesis produces a racemic mixture. A crystal with (2R) molecules was also found in the same crystallization vial (structure factors available). The six-membered thiazine ring in both 1 and 2 displays an envelope conformation with the S atom forming the flap. The aryl rings in both structures adopt an approximate V shape with angles between their planes of 46.97 (14)degrees in 1 and 58.37 (10)degrees in 2. In both structures, the molecules form layers in the ab plane. Within such a layer in 1, one of the O atoms of the nitrophenyl group accepts a C-H center dot center dot center dot O hydrogen bond from the CH group at position 5 of the thiazine ring of a molecule of opposite chirality, forming chains along the a-axis direction. Each of the thiazine rings also participate in C-H center dot center dot center dot O bonds with the same carbon atom as above, resulting in chains along the b-axis direction, albeit of monochiral type. Adjacent layers are consolidated along the c-axis direction by pairs of parallel hydrogen bonds (C-H center dot center dot center dot O type) between the nitrophenyl groups of enantiomers. In 2, the two (C-H center dot center dot center dot O hydrogen bonds contribute to chain formation along the b-axis direction. Weak edge-to-face interactions between the aryl groups of neighbouring molecules in 1, and C-H center dot center dot center dot pi interactions between a thiazine ring CH group and a phenyl group of a neighboring molecule in 2 are also observed.
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Reference:
Thiazine – an overview | ScienceDirect Topics,
,Thiazine | C4H5NS – PubChem