Goh Jia Hao, Fun Hoong-Kun, Vinayaka A C, Kalluraya B
Acta Crystallogr Sect E Struct Rep Online. 2009 Dec 9;66(Pt 1):o89-90. doi: 10.1107/S160053680905209X.
The asymmetric unit of the title compound, C(22)H(26)N(4)O(2)S, contains two crystallographically independent mol-ecules (A and B). The isobutyl unit of mol-ecule B is disordered over two orientations with refined occupancies of 0.785 (6) and 0.215 (6). In each mol-ecule, intra-molecular C-H⋯S hydrogen bonds generate S(6) ring motifs. The essentially planar 1,2,4-triazole rings [r.m.s. deviations of 0.004 (2) and 0.011 (2) Å, in A and B respectively] form dihedral angles of 85.86 (12), 8.38 (10)°, respectively, with the isobutyl-substituted phenyl ring and the 2-methoxy-phenol substituent in mol-ecule A [89.26 (13) and 2.46 (10)°, respectively, in B]. In the crystal structure, inter-molecular N-H⋯N and N-H⋯S hydrogen bonds link neighbouring mol-ecules, generating R(2) (2)(7) ring motifs. These molecules are further inter-connected into extended chains along [20] by inter-molecular O-H⋯O hydrogen bonds. The crystal structure is further stabilized by π-π [centroid-centroid distance = 3.6299 (13) Å] and C-H⋯π inter-actions. A short O⋯O contact of 2.781 (2) Å is also observed.
标题化合物C(22)H(26)N(4)O(2)S的不对称单元包含两个晶体学独立的分子（A和B）。分子B的异丁基单元在两个取向间无序，其精修占有率分别为0.785 (6)和0.215 (6)。在每个分子中，分子内C—H⋯S氢键形成S(6)环 motif。基本平面的1,2,4 - 三唑环（在A和B中，均方根偏差分别为0.004 (2)和0.011 (2) Å）与分子A中的异丁基取代苯环和2 - 甲氧基苯酚取代基分别形成85.86 (12)°和8.38 (10)°的二面角[在B中分别为89.26 (13)°和2.46 (10)°]。在晶体结构中，分子间N—H⋯N和N—H⋯S氢键连接相邻分子，形成R(2) (2)(7)环motif。这些分子通过分子间O—H⋯O氢键进一步沿[20]方向相互连接成延伸链。晶体结构通过π - π[质心 - 质心距离 = 3.6299 (13) Å]和C—H⋯π相互作用进一步稳定。还观察到2.781 (2) Å的短O⋯O接触。
