Having gained chemical understanding at molecular level, chemistry graduates may choose to apply this knowledge in almost unlimited ways, as it can be used to analyze all matter and therefore our entire environment., SDS of cas: 7689-03-4, 7689-03-4, Name is Campathecin, molecular formula is C20H16N2O4, belongs to thiazines compound. In a document, author is Kheira Sebbar, Nada, introduce the new discover.
Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 3-{(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl}propanenitrile
The title compound, C18H12Cl2N2OS, consists of a dihydrobenzothiazine unit linked by a -CH group to a 2,4-dichlorophenyl substituent, and to a propanenitrile unit is folded along the S center dot center dot center dot N axis and adopts a flattened-boat conformation. The propanenitrile moiety is nearly perpendicular to the mean plane of the dihydrobenzothiazine unit. In the crystal, C-H-Bnz center dot center dot center dot N-Prpnit and C-H-Prpnit center dot center dot center dot O-Thz (Bnz = benzene, Prpnit = propanenitrile and Thz = thiazine) hydrogen bonds link the molecules into inversion dimers, enclosing R-2(2) (16) and R-2(2)(12) ring motifs, which are linked into stepped ribbons extending along [110]. The ribbons are linked in pairs by complementary C=O center dot center dot center dot Cl interactions. pi-pi contacts between the benzene and phenyl rings, [centroid-centroid distance = 3.974 (1) angstrom] may further stabilize the structure. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H center dot center dot center dot H (23.4%), H center dot center dot center dot Cl/Cl center dot center dot center dot H (19.5%), H center dot center dot center dot C/C center dot center dot center dot H (13.5%), H center dot center dot center dot N/N center dot center dot center dot H (13.3%), C center dot center dot center dot C (10.4%) and H center dot center dot center dot O/O center dot center dot center dot H (5.1%) interactions. Hydrogen bonding and van der Waals interactions are the dominant interactions in the crystal packing. Computational chemistry calculations indicate that the two independent C-H-Bnz center dot center dot center dot N-Prpnit and CHPrpnit-O-Thz hydrogen bonds in the crystal impart about the same energy (ca 43 kJ mol(-1)). Density functional theory (DFT) optimized structures at the B3LYP/6-311 G(d, p) level are compared with the experimentally determined molecular structure in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap.
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Reference:
Thiazine – an overview | ScienceDirect Topics,
,Thiazine | C4H5NS – PubChem