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4-(5-氯-2-甲基苯基)-1-[2-氧代-5-(三氟甲氧基)吲哚啉-3-亚基]硫代氨基脲

4-(5-Chloro-2-methyl-phen-yl)-1-[2-oxo-5-(trifluoro-meth-oxy)indolin-3-yl-idene]thio-semicarbazide.

作者信息

Pervez Humayun, Iqbal Mohammad S, Saira Naveeda, Yaqub Muhammad, Tahir M Nawaz

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2010 Apr 24;66(Pt 5):o1169-70. doi: 10.1107/S1600536810014650.

Abstract

The asymmetric unit of the title compound, C(17)H(12)ClF(3)N(4)O(2)S, contains two mol-ecules, which differ in their planarity and hydrogen bonding. In one mol-ecule, the 2-oxoindolin (C(8)/N/O A), thio-semicarbazide (N(3)/C/S B) and 5-chloro-2-methyl-phenyl (C(7)/Cl C) units are planar with r.m.s. deviations of 0.0110, 0.0173 and 0.0259 Å, respectively. The dihedral angles A/B, B/C and A/C are 1.74 (15), 40.70 (13) and 41.00 (11)°, respectively. In the other mol-ecule the deviations are 0.0455, 0.0007 and 0.0143 Å, respectively, and the dihedral angles are 5.01 (14), 4.53 (16) and 3.38 (13)°, respectively. In both mol-ecules, intra-molecular N-H⋯N and N-H⋯O hydrogen bonds form S(5) and S(6) ring motifs, respectively and C-H⋯S interactions occur. In one of the molecules, an intramolecular C-H⋯F interaction is also present. In the crystal, the mol-ecules are linked by N-H⋯O, C-H⋯F, C-H⋯O and N-H⋯S hydrogen bonding, forming a polymeric network.

摘要

标题化合物C(17)H(12)ClF(3)N(4)O(2)S的不对称单元包含两个分子,它们在平面性和氢键方面存在差异。在一个分子中,2-氧代吲哚啉(C(8)/N/O A)、硫代氨基脲(N(3)/C/S B)和5-氯-2-甲基苯基(C(7)/Cl C)单元是平面的,均方根偏差分别为0.0110、0.0173和0.0259 Å。二面角A/B、B/C和A/C分别为1.74 (15)、40.70 (13)和41.00 (11)°。在另一个分子中,偏差分别为0.0455、0.0007和0.0143 Å,二面角分别为5.01 (14)、4.53 (16)和3.38 (13)°。在两个分子中,分子内N-H⋯N和N-H⋯O氢键分别形成S(5)和S(6)环模式,并且存在C-H⋯S相互作用。在其中一个分子中,还存在分子内C-H⋯F相互作用。在晶体中,分子通过N-H⋯O、C-H⋯F、C-H⋯O和N-H⋯S氢键相连,形成一个聚合物网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2469/2979057/b96654d0c117/e-66-o1169-fig1.jpg

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