The title compound, 4-tert-butyl-6-(4-chlorophenyl)-3,6-dihydro-2H-1,3-thiazin- 2-iminium chloride (C14H18C12N2S), has been synthesized by the reaction of 1-(4-chlorophenyl)- 4,4-dimethylpent-1-en-3-one with thi...The title compound, 4-tert-butyl-6-(4-chlorophenyl)-3,6-dihydro-2H-1,3-thiazin- 2-iminium chloride (C14H18C12N2S), 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 P211c with a = 16.3064(11), b = 9.4471(6), c = 11.2626 (8)A, β = 108.400(1)°, Z = 4, V = 1646.28(19) A^3, Mr = 317.26, Dc = 1.280 g/cm^3, 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 R2^1 (6) ring.展开更多
The title compound 3-benzyl-5-cyclohexylamino-6-phenyl-3,6-dihydro-1,2,3- triazolo[4,5-d]pyrimidin-7-one (C23H24N6O, Mr = 400.48) has been synthesized by means of tandem aza-Wittig reaction, and its crystal structur...The title compound 3-benzyl-5-cyclohexylamino-6-phenyl-3,6-dihydro-1,2,3- triazolo[4,5-d]pyrimidin-7-one (C23H24N6O, Mr = 400.48) has been synthesized by means of tandem aza-Wittig reaction, and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to monoclinic, space group P21/n with a = 6.5550(6), b = 10.3711(10), c = 31.265(3) ?, β = 93.827(2)o,V = 2120.8(4) ?3, Z = 4, Dc = 1.254 g/cm3, S = 1.025, μ(MoKa) = 0.081 mm-1, F(000) = 848, R = 0.0576 and wR = 0.1368. X-ray analysis reveals that all ring atoms in the triazolopyrimidinone moiety are almost coplanar and the cyclohexyl ring adopts a chair confor- mation.展开更多
基金supported by the National Project of Scientific and Technical Supporting Programs Funded by Ministry of Science & Technology of China (No 2006BAE01A01-4)
文摘The title compound, 4-tert-butyl-6-(4-chlorophenyl)-3,6-dihydro-2H-1,3-thiazin- 2-iminium chloride (C14H18C12N2S), 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 P211c with a = 16.3064(11), b = 9.4471(6), c = 11.2626 (8)A, β = 108.400(1)°, Z = 4, V = 1646.28(19) A^3, Mr = 317.26, Dc = 1.280 g/cm^3, 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 R2^1 (6) ring.
基金The project was supported by the National Key Project for Basic Research (2003CB114400 2003CB114406) and National Natural Science Foundation of China (20102001)
文摘The title compound 3-benzyl-5-cyclohexylamino-6-phenyl-3,6-dihydro-1,2,3- triazolo[4,5-d]pyrimidin-7-one (C23H24N6O, Mr = 400.48) has been synthesized by means of tandem aza-Wittig reaction, and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to monoclinic, space group P21/n with a = 6.5550(6), b = 10.3711(10), c = 31.265(3) ?, β = 93.827(2)o,V = 2120.8(4) ?3, Z = 4, Dc = 1.254 g/cm3, S = 1.025, μ(MoKa) = 0.081 mm-1, F(000) = 848, R = 0.0576 and wR = 0.1368. X-ray analysis reveals that all ring atoms in the triazolopyrimidinone moiety are almost coplanar and the cyclohexyl ring adopts a chair confor- mation.