Crystal structure of N-antipyrine-3-methanyl-2-thienyldiminato, C17H18N3OS
Crystal structure of N-antipyrine-3-methanyl-2-thienyldiminato, C17H18N3OS
复制标题
N-安替比林-3-甲酰-2-噻吩基二胺的晶体结构，C17H18N3OS
DOI：
10.1524/ncrs.2008.0181
复制
发表时间：
2008-12
影响因子：
0.3
通讯作者：
Li, Zhongfang
中科院分区：
文献类型：
--
作者：
Yu, Xianjin;Yu, Ru-Jun;Wang, Suwen;Wang, Wei;Li, Zhongfang
C17H18N3OS, orthorhombic, P212121 (no. 19), a =6 .892(1) A, b =1 3.422(3) A, c =1 7.279(4) A, V =1 598.3 A 3 , Z =4 , Rgt(F) =0 .039, wRref(F 2 ) =0 .151, T =1 13 K. Source of material Am ixture of 3-methanyl-2-thienyldehyde (5.00 mmol) and 4- aminoantipyrine (5.00 mmol) in methanol (40.00 ml) is refluxed with stirring for one hour to give an orange precipitate. After fil- tration and washing with methanol it yields the pure Schiff base with ay ield of 86 %. Experimental deatils The hydrogen atom H1W was located from difference density map and was refined with d(O1—H1W) =0 .82(2) A.T he hydro- gen atoms on methyl groups were placed in calculated positions with d(C—H) =0 .98 A and Uiso(H) =1 .5 Ueq of the respective carrier atom. All other Ha toms were placed in calculated posi- tions with d(C—H) =0 .95 A and Uiso(H) =1 .2 Ueq of the respec- tive carrier atom. Discussion In the new Schiff base, the equal deviations of fitted atoms for the phenyl, thiophene, and pyrazole planes are 0.005, 0.003, and 0.028 A,r epectively. The dihedral angle between thiophene and pyrazole is 12.3(1)°. The dihedral angle between phenyl and pyrazole is 52.99(9)°. In the asymmetric unit, the imide bond lengths of C12—N3 and C2—N1 are 1.294(3) and 1.396(3) A,r e - spectively. The C—C bond lengths in the phenyl rings are in the range of 1.377(4) -1 .398(3) A.T he C—N and C—C bond lengths in the imidazole ring are in the range of 1.372(3) -1 .404(3) A and 1.369(3) -1 .448(3) A,r espectively. The C—S and C—C bond lengths in the thiopene ring are in the range of 1.711(3) -1 .727(4) A and 1.385(3) -1 .421(4) A,r espectively.
