Fun Hoong-Kun, Yeap Chin Sing, Padaki Mahesh, Malladi Shridhar, Isloor Arun M
Acta Crystallogr Sect E Struct Rep Online. 2009 Jul 11;65(Pt 8):o1807-8. doi: 10.1107/S1600536809025847.
In the title compound, C(9)H(11)N(3)O, the benzene ring is disordered over two positions with refined occupancies of 0.922 (5) and 0.078 (5). The program PLATON [Spek (2009 ▶). Acta Cryst. D65, 148-155] recommends the solution in the space group C2/m with a = 7.3050 (3), b = 6.6745 (2), c = 18.3853 (6) Å and β = 96.986 (2)°. However, the large number of non-extinct reflections needed to be ignored if C2/m is chosen suggested that the space group is incorrect, even though the R values are lower than that for P2(1)/c. The semicarbazone group is essentially planar, with a maximum deviation of 0.046 (1) Å for one of the N atoms. The mean plane of the semicarbazone group forms dihedral angles of 33.61 (8) and 39.1 (9)° with the benzene ring of the major and minor components, respectively. In the crystal structure, mol-ecules are linked by inter-molecular N-H⋯O hydrogen bonds into extended chains along the c axis. The crystal structure is further stabilized by weak inter-molucular C-H⋯π inter-actions.
在标题化合物C₉H₁₁N₃O中，苯环在两个位置上无序，精修占有率分别为0.922 (5)和0.078 (5)。PLATON程序[Spek (2009 ▶). Acta Cryst. D65, 148 - 155]推荐其空间群为C2/m，a = 7.3050 (3) Å，b = 6.6745 (2) Å，c = 18.3853 (6) Å，β = 96.986 (2)°。然而，如果选择C2/m，需要忽略大量非消光反射，这表明该空间群是不正确的，尽管其R值低于P2(1)/c的R值。半卡巴腙基团基本呈平面状，其中一个N原子的最大偏差为0.046 (1) Å。半卡巴腙基团的平均平面与主要和次要组分的苯环分别形成33.61 (8)°和39.1 (9)°的二面角。在晶体结构中，分子通过分子间N - H⋯O氢键沿c轴连接成延伸链。晶体结构通过弱分子间C - H⋯π相互作用进一步稳定。
