Synthesis and Crystal Structure of 4-tert-Butyl-6-(4-chlorophenyl)-3,6-dihydro-2H-1,3-thiazin-2-iminium Chloride

【摘要】 The title compound, 4-tert-butyl-6-(4-chlorophenyl)-3,6-dihydro-2H-1,3-thiazin- 2-iminium chloride (C14H18Cl2N2S), has been synthesized by the reaction of 1-(4-chlorophenyl)- 4,4-dimethylpent-1-en-3-one with thiourea, and its crystal structure was determined by single- crystal X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/c with a = 16.3064(11), b = 9.4471(6), c = 11.2626 (8) , β = 108.400(1)°, Z = 4, V = 1646.28(19) 3, Mr = 317.26, Dc = 1.280 g/cm3, S = 1.078, μ = 0.510 mm–1, F(000) = 664, the final R = 0.0514 and wR = 0.1412 for 3210 observed reflections (I > 2σ(I)). The thiazine ring system displays a twisted boat conformation, and three N–H···Cl hydrogen bonds exist in the crystal. The combination of two N–H···Cl hydrogen bonds generate an R21 (6) ring.更多还原

【Abstract】 The title compound, 4-tert-butyl-6-(4-chlorophenyl)-3,6-dihydro-2H-1,3-thiazin- 2-iminium chloride (C14H18Cl2N2S), has been synthesized by the reaction of 1-(4-chlorophenyl)- 4,4-dimethylpent-1-en-3-one with thiourea, and its crystal structure was determined by single- crystal X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/c with a = 16.3064(11), b = 9.4471(6), c = 11.2626 (8) , β = 108.400(1)°, Z = 4, V = 1646.28(19) 3, Mr = 317.26, Dc = 1.280 g/cm3, S = 1.078, μ = 0.510 mm–1, F(000) = 664, the final R = 0.0514 and wR = 0.1412 for 3210 observed reflections (I > 2σ(I)). The thiazine ring system displays a twisted boat conformation, and three N–H···Cl hydrogen bonds exist in the crystal. The combination of two N–H···Cl hydrogen bonds generate an R21 (6) ring.更多还原