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The title compound 7-ethoxycarbonyl-2-methyl-6-methylthio-lH-imidazo[1,2-b]- pyrazole (Mr = 239.29) was synthesized and structurally characterized by IR, ^1H NMR and single-crystal X-ray diffraction. It belongs to the triclinic system, space group P1, with a =8.0461(10), b = 8.5534(11), c = 9.5605(12)А,α= 64.804(2),β= 74.231(2), γ= 76.885(2)°, V = 568.27(12)А^3, Z = 2,Dc= 1.398 g/cm^3,μ= 0.274 nunl, F(000) - 252, the final R = 0.0454 and wR = 0.1261. A total of 3360 reflections were collected, of which 2466 were independent (R_int = 0.0138) and 2154 were observed with I〉2σ(I). 相似文献
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Two chiral phosphoramidates,(R)-(-)-1,1'-binaphthyl-2,2'-dihydroxy-N-[α-(S)-methylbenzyl] phosphoramidate and (-)-1,1'-biphenyl-2,2'-dihydroxy-N-[α-(S)-methylbenzyl]-phosphoramidate were synthesized.Their crystal structures were determined by X-ray single crystal diffraction analysis.The phosphoramidate molecules are self-associated by inter-molecular N-H...O = P hydrogen bonds and aromatic edge to face interactions. 相似文献
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从实验和理论两个方面研究了Z型和E型对甲氧基苯甲醛肟晶体的熔点、 结构、 红外光谱和分子间相互作用. 在E型和Z型晶体中, 对甲氧基苯甲醛肟分子分别呈二聚体重复单元和双链Zigzag结构排列. 研究结果表明, 电荷分布变化引起的静电相互作用差别、 形成氢键的方式和强度以及晶体中分子排列方式导致的范德华作用不同是造成Z型和E型对甲氧基苯甲醛肟固体熔点、 红外光谱等物理性质差别的根本原因. 相似文献
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The title compound ethyl 1-(2-bromoethyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate 1 has been synthesized and structurally characterized by single-crystal X-ray diffraction.The crystal is of monoclinic(C15H17BrN2O3,Mr = 353.22),space group C21 with a = 24.691(7),b = 6.7678(17),c = 17.884(5) ,β = 97.184(5)o,V = 2965.1(13) 3,Z = 8,Dc = 1.583 g.cm-3,F(000) = 1440,μ = 2.784 mm-1,the final R = 0.0260 and wR = 0.0596 for 2684 observed reflections with I > 2σ(I).All the carbon atoms in the molecule are nearly coplanar except C(15),with a large conjugated system among the carbonyl group,pyrazole ring and the benzene ring.Three non-classical intermolecular hydrogen bonds help to stabilize the crystal lattice.The regioselectivity was rationalized based on the coordination of potassium ion with the N-anion and the carbonyl oxygen atom. 相似文献