X-RAY-INVESTIGATION OF GLYOXIME DERIVATIVES .5. 2 ISOMERS OF 2(THIENYL)GLYOXIME - A DATABASE STUDY OF THE GEOMETRY AND HYDROGEN-BONDING OF THE OXIME GROUP
X-RAY-INVESTIGATION OF GLYOXIME DERIVATIVES .5. 2 ISOMERS OF 2(THIENYL)GLYOXIME - A DATABASE STUDY OF THE GEOMETRY AND HYDROGEN-BONDING OF THE OXIME GROUP
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DOI：
10.1107/s0108768194004179
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发表时间：
1994-12-01
期刊：
影响因子：
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通讯作者：
SHEREMETEV, A
中科院分区：
文献类型：
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作者：
CHERTANOVA, L;PASCARD, C;SHEREMETEV, A
测定了2-(噻吩基)乙二酮肟、2-噻吩基乙二醛二肟、C_6H_6N_2O_2S、E、E[正交，Pbca，a=11.074(5)，b=9.152(3)，c=14.660(4)Angstrom，V=1185.84 Angstrom(3)，D-x=1.522 g cm(-3)，Z=8，R=0.058]的晶体结构；3sigma(I)和E，Z[单斜晶系，P2/c，a=12.189(3)，b=3.865(3)，c=16.022(5)埃，β=90.79(2)度，V=754.8埃(3)，D-x=1.498克厘米(-3)，Z=4，R=0.032。根据标题化合物和其他乙二酮肟衍生物的结构进行的分析表明，E，E-构型是首选形式。使用剑桥结构数据库对肟基的几何构型和肟中的氢键进行了统计研究。
The crystal structures of two isomers of 2-(thienyl)glyoxime, 2-thienylethanedial dioxime, C6H6N2O2S, E,E [orthorhombic, Pbca, a = 11.074(5), b = 9.152 (3), c = 14.660 (4) Angstrom, V = 1185.84 Angstrom(3), D-x = 1.522 g cm(-3), Z = 8, R = 0.058 for 1276 reflections with I > 3 sigma(I)] and E,Z [monoclinic, P2/c, a = 12.189 (3), b = 3.865 (3), c = 16.022 (5) Angstrom, beta = 90.79 (2)degrees, V = 754.8 Angstrom(3), D-x = 1.498 g cm(-3), Z = 4, R = 0.032 for 1154 reflections with I > 3 sigma(I)] have been determined. An analysis, based on the structures of the title compounds and on other glyoxime derivatives showed that the E,E-configuration is the preferred form. A statistical study on the geometry of the oxime group and on hydrogen bonding in the oximes was performed using the Cambridge Structural Database.