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Synthesis,Characterization,X-ray Crystal Structure and Safener Activity of Chiral 2-(3-Methyl-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl Acetate
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作者 叶非 程阳 +2 位作者 吴世龙 孙长迎 付颖 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2016年第11期1694-1699,共6页
The new title compound, chiral 2-(3-methyl-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)- 2-oxoethyl acetate, has been synthesized via reduction, cyclization and acylation reaction. The structure of the product has been conf... The new title compound, chiral 2-(3-methyl-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)- 2-oxoethyl acetate, has been synthesized via reduction, cyclization and acylation reaction. The structure of the product has been confirmed by IR, 1H NMR, 13C NMR, LC-MS (ESI) and single-crystal X-ray diffraction. (R)-2-(3-methyl-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl acetate crystallizes in monoclinic, space group P21/c with a = 11.867(2), b = 8.4087(2), c = 14.325(6) A^°, β = 117.59(2)°, Z = 4, V = 1266.9(6) A^°3, Dc = 1.307 g/cm^3, F(000) = 528, μ(MoKα) = 0.097 mm-1, R = 0.0453 and wR = 0.1237; (S)-2-(3-methyl-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl acetate belongs to the triclinic system, space group P with a = 8.2647(17), b = 8.7034(17), c = 9.5479(19) A^°, α = 105.33(3), β = 100.95(3), γ = 105.14(3)°, Z = 2, V = 614.1(2) A^°3, Dc = 1.348 g/cm^3, F(000) = 264, μ(MoKα) = 0.10 mm-1, R = 0.0613 and wR = 0.1037. Both of the molecules prefer to form crystal packing through C–H…O hydrogen bonds. 展开更多
关键词 synthesis single crystal CHIRAL 2-(3-methyl-2 3-dihydrobenzo[b][1 4]oxazin-4-yl-2-oxoethyl acetate
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Synthesis, Crystal Structure and Fungicidal Activity of (Z)-3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one O-2-Chlorobenzyl Oxime Nitrate 被引量:2
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作者 叶姣 玄文静 胡艾希 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2011年第9期1265-1268,共4页
The title compound has been synthesized by the reaction of 3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one oxime with 2-chlorobenzyl chloride, and then treated with 65~68% HNO3. Its crystal structure was determin... The title compound has been synthesized by the reaction of 3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one oxime with 2-chlorobenzyl chloride, and then treated with 65~68% HNO3. Its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/c with a = 14.5481(8), b = 9.3351(5), c = 13.1911(7) , β = 98.9450(10)°, Z = 4, V = 1769.67(17) 3, Mr = 369.81, Dc = 1.388 g/cm3, S = 1.06, μ = 0.247 mm-1, F(000) = 776, the final R = 0.0352 and wR = 0.0960 for 3069 observed reflections (I 2σ(I)). X-ray crystal structure presents the intramolecular N–H…O hydrogen bond. The packing is nearly parallel without π-π stacking interactions between two adjacent phenyl rings and stabilized by Van der Waals force. The preliminary bioassay shows that the title compound possesses fungicidal activity against Gibberella zeae at the dosage of 25 mg/L. 展开更多
关键词 z-3 3-dimethyl-1-(1H-1 2 4-triazol-1-yl)butan-2-one O-2-chlorobenzyl oxime nitrate crystal structure synthesis fungicidal activity
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Improvement in the synthesis of 2-(5-amino-1,2,4-thiadiazol-3- yl)-2-(Z)-methoxyiminoacetic acid 2-benzothiazolyl thioester
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作者 Shihao GAO Changquan GAO +1 位作者 Chenghui SUN Xinqi ZHAO 《Frontiers of Chemical Science and Engineering》 SCIE EI CSCD 2008年第1期80-84,共5页
2-(5-Amino-1,2,4-thiadiazol-3-yl)-2-(Z)-meth-oxyiminoacetic acid 2-benzothiazolyl thioester(III),an important intermediate of the fourth generation cephalos-porins,was efficiently synthesized by reacting 2-(5-amino-1,... 2-(5-Amino-1,2,4-thiadiazol-3-yl)-2-(Z)-meth-oxyiminoacetic acid 2-benzothiazolyl thioester(III),an important intermediate of the fourth generation cephalos-porins,was efficiently synthesized by reacting 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(Z)-methoxyiminoacetic acid(I)with 2,29-dibenzothiazole disulfide(II)in the presence of triphenylphosphine.Effects of reaction time,temperature,solvents,catalysts and feeding molar ratio on the yield and quality of products were investigated,and an im-proved procedure suitable for industrial production was established.Using 1,2-dichloroethane as solvent,triphe-nylphosphine as reducer,and triethylamine as catalyst,n(I):n(II):n(triphenylphosphine)51.0:1.0:1.0,the product was obtained at room temperature in 98.1%yield.The purity of the product without further purification is 98.7%determined by HPLC method.This procedure could be a suitable alternative to the traditional processes because of its easy handling,high yield and low cost. 展开更多
关键词 pharmaceutical engineering 2-(5-amino-1 2 4-thiadiazol-3-yl)-2-(z)-methoxyiminoacetic acid 2-benzothiazolyl thioester cephalosporin thioesterification
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