An X-ray diffraction study of mesoionic 1-thia-2,3,4-triazolo-5-aminidine and some of its derivatives

Staszewski P.; Jazwinski J.; Staszewska O.; Stefaniak L. Urbanczyk-Lipkowska Z.; Webb GA.; Lipkowski J.

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An X-ray diffraction study of mesoionic 1-thia-2,3,4-triazolo-5-aminidine and some of its derivatives

机译：X-射线衍射研究中离子的1-硫-2,3,4-三唑-5-氨基min啶及其一些衍生物

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X-ray diffraction data are presented for the title mesoionic compound (I), its hydrochloride salt (II) and methylated derivative (III). The crystal of (I) is orthorombic, space group P2(1)2(1)2(1), with cell dimensions: a = 5.857(1) Angstrom, b = 12.494(2) Angstrom, c = 16.328(3) Angstrom, with four molecules per unit cell: The crystal of (II) is monoclinic, space group P2(1), with cell dimensions: a 5.5720(10) Angstrom, b = 21.5770(4) Angstrom, c = 11.2330(2) Angstrom, beta = 95,15(3)degrees, with four molecules per unit cell. The crystal of (III) is monoclinic, space group P21, with cell dimensions: a = 12.0886(5) Angstrom, b = 7.9103(4), c = 104.29(1) Angstrom, beta = 104.29(1)degrees with four molecules per unit cell. Of particular interest is the fact that the C5-N6 bond appears to have a high double bond character in all three of the compounds studied. In addition, it is found that the exocyclic N-phenyl group changes from being in the cis conformation with respect to sulfur in compounds (I) and (III) to the trans conformation in the hydrochloric salt (II). [References: 10]

机译：给出了标题的中离子化合物（I），其盐酸盐（II）和甲基化衍生物（III）的X射线衍射数据。（I）的晶体是正交晶体，空间群P2（1）2（1）2（1），其晶胞尺寸为：a = 5.857（1）埃，b = 12.494（2）埃，c = 16.328（3）埃，每个晶胞具有四个分子：（II）的晶体是单斜晶系，空间群P2（1）/ n，晶胞尺寸为：5.5720（10）埃，b = 21.5770（4）埃，c = 11.2330（ 2）埃，β= 95,15（3）度，每个单位细胞具有四个分子。（III）的晶体是单斜晶，空间群P21 / n，晶胞尺寸为：a = 12.0886（5）埃，b = 7.9103（4），c = 104.29（1）埃，β= 104.29（1）度每个晶胞四个分子。特别令人感兴趣的是，在所研究的所有三种化合物中，C5-N6键似乎都具有很高的双键特性。另外，发现环外N-苯基基团从相对于化合物（I）和（III）中硫的顺式构型变为盐酸盐（II）中的反式构型。 [参考：10]

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来源
《Journal of chemical crystallography》 |1998年第3期|共7页
作者
Staszewski P.; Jazwinski J.; Staszewska O.; Stefaniak L. Urbanczyk-Lipkowska Z.; Webb GA.; Lipkowski J.;
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正文语种 eng
中图分类晶体学;
关键词
Mesoionic compounds; Double bond character; Cis and trans isomers;

机译：中性离子化合物;双键特性;Cis和反式异构体;

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1. An X-ray diffraction study of mesoionic 1-thia-2,3,4-triazolo-5-aminidine and some of its derivatives [J] . Staszewski P., Jazwinski J., Staszewska O., Journal of chemical crystallography . 1998,第3期

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An X-ray diffraction study of mesoionic 1-thia-2,3,4-triazolo-5-aminidine and some of its derivatives

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