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有机化学
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有机化学 ›› 2008, Vol. 28 ›› Issue (05): 903-906. 上一篇    下一篇

研究简报

1-[4-(二甲氨基)苯亚甲基氨基]-4-苯基硫脲的另一个手性对映体晶体结构

王雨嘉a，骆耿耿a，俞芸c，林丽榕a，章慧a
黄荣彬*,a，郑兰荪a,b   

  1. (a厦门大学化学系 厦门 361005)
    (b厦门大学固体表面物理化学国家重点实验室 厦门 361005)
    (c龙岩学院化学与材料工程系 龙岩 364000)
  • 收稿日期:2007-05-08 修回日期:2007-12-04 发布日期:2008-05-20
  • 通讯作者: 黄荣彬

Another Chiral Crystal Structure of 1-[4-(Dimethylamino)-benzylidene]-4-phenylthiosemicarbazide

WANG Yu-Jiaa,LUO Geng-Genga,YU Yunc,LIN Li-Ronga,ZHANG Huia
HUANG Rong-Bin*,a,ZHENG Lan-Suna,b   

  1. (a Department of Chemistry, Xiamen University, Xiamen 361005)
    (b State Key Laboratory for Physical Chemistry of Solid Surface, Xiamen University, Xiamen 361005)
    (c Department of Chemistry and Materials Engineering, Longyan College, Longyan 364000)
  • Received:2007-05-08 Revised:2007-12-04 Published:2008-05-20
  • Contact: HUANG Rong-Bin

PDF

945

被引次数

10

对-二甲氨基苯甲醛和苯基氨基硫脲缩合反应生成1-[4-(二甲氨基)苯亚甲基氨基]-4-苯基硫脲(DMB), 产物能从溶液中析出单一手性对映体晶体. 用单晶X射线衍射技术测定了它的绝对构型, 晶体属正交晶系, P212121空间群, a＝0.7870(2) nm, b＝1.1560(2) nm, c＝1.6668(3) nm, V＝1.5164(5) nm3, Z＝4, Dc＝1.307 g/cm3, F(000)＝632, μ＝0.213 mm－1, 2557个可观测点[I＞2s(I)]精修的最终残差因子: R＝0.0409, wR＝0.1061, Flack参数为0.00(9), 能够确定绝对构型. 化合物的晶体结构和大宗粉末样品的固体圆二色谱表明化合物在结晶过程中发生单一对映体的手性堆积.

关键词: 1-[4-(二甲氨基)苯亚甲基氨基]-4-苯基硫脲, 手性晶体结构, 圆二色谱

Another chiral crystal of 1-[4-(dimethylamino)benzylidene]-4-phenylthiosemicarbazide (DMB) was obtained, and its absolute structure was determined by X-ray single crystal diffraction and the solid circular dichroism (CD) spectrum. The crystal belongs to orthorhombic system with space group P212121 and a＝0.7870(2), b＝1.1560(2), c＝1.6668(3) nm, V＝1.5164(5) nm3, Z＝4, Dc＝1.307 g/cm3, F(000)＝632, μ＝0.213 mm－1, the final R＝0.0409 and wR＝0.1061 for 2577 observed reflections [I＞2σ(I)]. The absolute structure can be determined well with the Flack parameter 0.00(9). The crystal structure and CD spectrum show that an enantiomer of the compound packs into the chiral crystal.

Key words: chiral crystal structure, circular dichroism spectr, 1-[4-(dimethylamino)benzylidene]-4-phenylthiosemicarbazide