Mague Joel T, Mohamed Shaaban K, Akkurt Mehmet, El-Emary Talaat I, Albayati Mustafa R
Department of Chemistry, Tulane University, New Orleans, LA 70118, USA.
Chemistry and Environmental Division, Manchester Metropolitan University, Manchester, M1 5GD, England ; Chemistry Department, Faculty of Science, Minia University, 61519 El-Minia, Egypt.
Acta Crystallogr Sect E Struct Rep Online. 2014 Oct 31;70(Pt 11):o1214-5. doi: 10.1107/S1600536814023502. eCollection 2014 Nov 1.
The title compound, C16H16N4O2, crystallizes with two mol-ecules in the asymmetric unit, one of which shows disorder of the acetate group over two sets of sites in a 0.799 (2):0.201 (2) ratio. The phenyl group has a similar but opposite sense of twist relative to the pyrazole ring in the two mol-ecules, as indicated by the syn N-N-Car-Car (ar = aromatic) torsion angles of 39.7 (2) and -36.9 (2)°. Each mol-ecule features an intra-molecular N-H⋯O hydrogen bond, which closes an S(6) ring. In the crystal, C-H⋯O and C-H⋯N inter-actions direct the packing into a layered structure parallel to (110).
标题化合物C16H16N4O2在不对称单元中含有两个分子，其中一个分子的乙酸酯基团在两组位置上无序排列，比例为0.799(2):0.201(2)。在两个分子中，苯基相对于吡唑环具有相似但相反的扭曲方向，由顺式N-N-Car-Car（ar = 芳基）扭转角39.7(2)°和 -36.9(2)°表示。每个分子都具有分子内N-H⋯O氢键，形成一个S(6)环。在晶体中，C-H⋯O和C-H⋯N相互作用将堆积引导成平行于(110)的层状结构。
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