Fun Hoong-Kun, Quah Ching Kheng, Kalluraya Balakrishna
Acta Crystallogr Sect E Struct Rep Online. 2011 Apr 1;67(Pt 4):o1004. doi: 10.1107/S1600536811010798. Epub 2011 Mar 31.
In the title compound, C(20)H(15)BrN(6)O(4)S [symstematic name: 4-({[4-amino-6-(p-bromo-benz-yl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfan-yl}acet-yl)-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate], the 4,5-dihydro-1,2,4-triazine ring is essentially planar [maximum deviation = 0.020 (1) Å] and is inclined at dihedral angles of 89.06 (9), 82.21 (8) and 83.98 (8)° with respect to the oxadiazol-3-ium, phenyl and benzene rings. The oxadiazol-3-ium ring forms dihedral angles of 52.71 (9) and 8.77 (9)°, respectively, with the phenyl and benzene rings. In the crystal, the mol-ecules are linked via pairs of inter-molecular N-H⋯O hydrogen bonds, generating R(2) (2)(10) ring motifs and are further linked via inter-molecular N-H⋯N and weak C-H⋯O hydrogen bonds into infinite columns along [100].
在标题化合物C(20)H(15)BrN(6)O(4)S [系统名称：4-({[4-氨基-6-(对溴苄基)-5-氧代-4,5-二氢-1,2,4-三嗪-3-基]硫烷基}乙酰基)-3-苯基-1,2,3-恶二唑-3-鎓-5-醇盐]中，4,5-二氢-1,2,4-三嗪环基本呈平面状[最大偏差 = 0.020 (1) Å]，相对于恶二唑-3-鎓环、苯环和苯基环的二面角分别为89.06 (9)°、82.21 (8)°和83.98 (8)°。恶二唑-3-鎓环与苯环和苯基环的二面角分别为52.71 (9)°和8.77 (9)°。在晶体中，分子通过分子间N-H⋯O氢键对相连，形成R(2) (2)(10)环基序，并通过分子间N-H⋯N和弱C-H⋯O氢键进一步沿[100]方向连接成无限长的柱体。
