| Synthesis and Crystal Structure of 4-tert-Butyl-6-（4-chlorophenyl）-3,6- dihydro-2H-1,3-thiazin-2-iminium Chloride |
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| 引用本文： | 夏林,胡艾希,曹高,王宇,叶姣.Synthesis and Crystal Structure of 4-tert-Butyl-6-（4-chlorophenyl）-3,6- dihydro-2H-1,3-thiazin-2-iminium Chloride[J].结构化学,2009,28(1):33-36. |
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| 作者姓名： | 夏林 胡艾希 曹高 王宇 叶姣 |
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| 作者单位： | XIA Lin,HU Ai-Xi,WANG Yu,YE Jiao(College of Chemistry and Chemical Engineering,Hunan University,Changsha 410082,China);CAO Gao(School of Chemistry and Chemical Engineering,South China University of Technology,Guangzhou 510640,China)
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| 基金项目： | supported by the National Project of Scientific and Technical Supporting Programs Funded by Ministry of Science & Technology of China (No 2006BAE01A01-4) |
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| 摘 要： | 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.
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| 关 键 词： | 合成 晶体结构 氯苯酚 1 3-噻嗪 杂环化合物 |
Synthesis and Crystal Structure of 4-tert-Butyl-6-(4-chlorophenyl)-3,6-dihydro-2H-1,3-thiazin-2-iminium Chloride |
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| XIA Lin,HU Ai-Xi,CAO Gao,WANG Yu,YE Jiao.Synthesis and Crystal Structure of 4-tert-Butyl-6-(4-chlorophenyl)-3,6-dihydro-2H-1,3-thiazin-2-iminium Chloride[J].Chinese Journal of Structural Chemistry,2009,28(1):33-36. |
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| Authors: | XIA Lin HU Ai-Xi CAO Gao WANG Yu YE Jiao |
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| Institution: | 1. College of Chemistry and Chemical Engineering,Hunan University,Changsha 410082,China
2. School of Chemistry and Chemical Engineering,South China University of Technology,Guangzhou 510640,China |
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| Abstract: | 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 singlecrystal 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)(A)，β=108．400(1)°，Z=4，V=1646．28(19)(A)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…CI hydrogen bonds exist in the crystal．The combination of two N-H…Cl hydrogen bonds generate an R21(6)ring． |
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| Keywords: | crystal structure synthesis 4-tert-butyl-6-(4-chlorophenyl)-3 6-dihydro-2H-1 3-thiazin-2-iminium chloride |
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