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1-(1,3-Benzothiazol-2-yl)-2-(2-bromo-5-nitrophenyl)ethanone. 1997

T Ruiwu, and C L Barnes, and O Cox, and W J Hernàndez, and D Cardona, and S D Huang
Department of Physics, University of Puerto Rico, San Juan 00931, USA.

The title compound, C15H9BrN2O3S, was isolated as an unexpected product from the reaction of the anion of sodium 2-(1,3-benzothiazolyl)ethanonitrile with alpha,2-dibromo-5-nitrotoluene. Its structure features a benzothiazole fragment and a bromo- and nitro-substituted phenyl ring linked by a methyl ketone group. The dihedral angle between the benzothiazole and phenyl rings is 103.7 (2) degrees. The benzothiazole fragment is planar, with a maximum deviation of 0.021 (2) A. The nitro group is slightly rotated out of the phenyl-ring plane, with a O(2)-N(2)-C(14)-C(15) torsion angle of 16.4(7) degrees.

UI MeSH Term Description Entries
D008958 Models, Molecular Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures. Molecular Models,Model, Molecular,Molecular Model
D003460 Crystallization The formation of crystalline substances from solutions or melts. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed) Crystalline Polymorphs,Polymorphism, Crystallization,Crystal Growth,Polymorphic Crystals,Crystal, Polymorphic,Crystalline Polymorph,Crystallization Polymorphism,Crystallization Polymorphisms,Crystals, Polymorphic,Growth, Crystal,Polymorph, Crystalline,Polymorphic Crystal,Polymorphisms, Crystallization,Polymorphs, Crystalline
D000097 Acetonitriles Compounds in which a methyl group is attached to the cyano moiety. Cyanomethane,Cyanomethanes,Ethane Nitriles,Methyl Cyanide,Methyl Cyanides,Cyanide, Methyl,Cyanides, Methyl,Nitriles, Ethane
D013844 Thiazoles Heterocyclic compounds where the ring system is composed of three CARBON atoms, a SULFUR and NITROGEN atoms. Thiazole
D015394 Molecular Structure The location of the atoms, groups or ions relative to one another in a molecule, as well as the number, type and location of covalent bonds. Structure, Molecular,Molecular Structures,Structures, Molecular
D052160 Benzothiazoles Compounds with a benzene ring fused to a thiazole ring.
D018360 Crystallography, X-Ray The study of crystal structure using X-RAY DIFFRACTION techniques. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed) X-Ray Crystallography,Crystallography, X Ray,Crystallography, Xray,X Ray Crystallography,Xray Crystallography,Crystallographies, X Ray,X Ray Crystallographies

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