Pervez Humayun, Iqbal Mohammad S, Saira Naveeda, Yaqub Muhammad, Tahir M Nawaz
Acta Crystallogr Sect E Struct Rep Online. 2010 Jun 23;66(Pt 7):o1749. doi: 10.1107/S1600536810023494.
In the title compound, C(17)H(10)F(6)N(4)O(2)S, an intra-molecular N-H⋯N hydrogen bonds forms an S(5) ring whereas N-H⋯O and C-H⋯S inter-actions complete S(6) ring motifs. The dihedral angle between the fused ring system and the phenyl ring is 6.68 (8)°. In the crystal, the mol-ecules are dimerized due to N-H⋯O inter-actions. π-π inter-actions are present between the benzene rings [centroid-centroid distance = 3.6913 (15) Å] and between the five membered ring and the trifluoro-meth-yl)phenyl ring [centroids-centroid distance = 3.7827 (16) Å]. One of the trifluoro-meth-oxy F atoms is disordered over two sites with occupancy ratio of 0.76 (3):0.24 (3). The F atoms of the p-trifluoro-methyl substituent are disordered over three sets of sites with an occupancy ratio of 0.70 (2):0.152 (11):0.147 (13).
在标题化合物C(17)H(10)F(6)N(4)O(2)S中，分子内N-H⋯N氢键形成一个S(5)环，而N-H⋯O和C-H⋯S相互作用则形成S(6)环模式。稠环体系与苯环之间的二面角为6.68 (8)°。在晶体中，分子通过N-H⋯O相互作用二聚化。苯环之间存在π-π相互作用[质心-质心距离 = 3.6913 (15) Å]，五元环与三氟甲基)苯环之间也存在π-π相互作用[质心-质心距离 = 3.7827 (16) Å]。其中一个三氟甲氧基F原子在两个位置上无序，占有率为0.76 (3):0.24 (3)。对三氟甲基取代基的F原子在三组位置上无序，占有率为0.70 (2):0.152 (11):0.147 (13)。
