2-Thioxo-1,2-dihydrobenzo[d][1,3]thiazin-4-one （TDBTO）, a new thiazin-one derivative, was synthesized and investigated. The crystal structure of TDBTO （CsHsNOS2, Mr = 193.8） was determined by single-crystal X-ray ...2-Thioxo-1,2-dihydrobenzo[d][1,3]thiazin-4-one （TDBTO）, a new thiazin-one derivative, was synthesized and investigated. The crystal structure of TDBTO （CsHsNOS2, Mr = 193.8） was determined by single-crystal X-ray diffraction. The crystal belongs to the triclinic system, space group P1 with a = 6.946（3）, b = 7.402（3）, c = 8.954（4）A, α = 66.931（7）°,β = 89.866（7）°, γ = 72.289（7）°, V = 399.8（3） A^3, Z = 2, Mr = 195.25, Dc = 1.622 g/cm^3,μ = 0.606 mm^-1, F（000） = 200, R = 0.0361 and wR = 0.1032. There exist intermolecular hydrogen bond of N（1）-H（1A）-..O（1） and weak C（6）-H（6A）...O（1） contact in the structure as well as face-to-face π-π stacking interactions between the benzene ring and the thiazin ring of an adjacent benzothiazin unit. The photoinduced proton transfer reaction, transforming the initial thione into thiol form, was found, and the latter form was characterized by UV absorption spectra, fluo-rescence spectra and infrared spectra.展开更多
基金the National Basic Research Program of China(973Program,2007CB815301)NSF(No.20721001and20571062)the Science&Technique Innovation Project of Xiamen University(No.K77025)
文摘2-Thioxo-1,2-dihydrobenzo[d][1,3]thiazin-4-one （TDBTO）, a new thiazin-one derivative, was synthesized and investigated. The crystal structure of TDBTO （CsHsNOS2, Mr = 193.8） was determined by single-crystal X-ray diffraction. The crystal belongs to the triclinic system, space group P1 with a = 6.946（3）, b = 7.402（3）, c = 8.954（4）A, α = 66.931（7）°,β = 89.866（7）°, γ = 72.289（7）°, V = 399.8（3） A^3, Z = 2, Mr = 195.25, Dc = 1.622 g/cm^3,μ = 0.606 mm^-1, F（000） = 200, R = 0.0361 and wR = 0.1032. There exist intermolecular hydrogen bond of N（1）-H（1A）-..O（1） and weak C（6）-H（6A）...O（1） contact in the structure as well as face-to-face π-π stacking interactions between the benzene ring and the thiazin ring of an adjacent benzothiazin unit. The photoinduced proton transfer reaction, transforming the initial thione into thiol form, was found, and the latter form was characterized by UV absorption spectra, fluo-rescence spectra and infrared spectra.
