Fun Hoong-Kun, Quah Ching Kheng, Padaki Mahesh, Malladi Shridhar, Isloor Arun M
Acta Crystallogr Sect E Struct Rep Online. 2009 Jun 20;65(Pt 7):o1634-5. doi: 10.1107/S160053680902279X.
In the title compound, C(9)H(10)ClN(3)O, the semicarbazone group is approximately planar, with an r.m.s. deviation from the mean plane of 0.054 (1) Å. The dihedral angle between the least-squares planes through the semicarbazone group and the benzene ring is 30.46 (5)°. In the solid state, mol-ecules are linked via inter-molecular N-H⋯O and N-H⋯N hydrogen bonds, generating R(2) (2)(9) ring motifs which, together with R(2) (2)(8) ring motifs formed by pairs of inter-molecular N-H⋯O hydrogen bonds, lead to the formation of a seldom-observed mol-ecular trimer. Furthermore, N-H⋯O hydrogen bonds form R(2) (1)(7) ring motifs with C-H⋯O hydrogen bonds, further consolidating the crystal structure. Mol-ecules are linked by these inter-molecular inter-actions, forming two-dimensional networks parallel to (100).
在标题化合物C₉H₁₀ClN₃O中，氨基脲基团近似平面，与平均平面的均方根偏差为0.054 (1) Å。通过氨基脲基团和苯环的最小二乘平面之间的二面角为30.46 (5)°。在固态中，分子通过分子间N-H⋯O和N-H⋯N氢键相连，生成R₂²(9)环模式，与由分子间N-H⋯O氢键对形成的R₂²(8)环模式一起，导致形成很少观察到的分子三聚体。此外，N-H⋯O氢键与C-H⋯O氢键形成R₂¹(7)环模式，进一步巩固了晶体结构。分子通过这些分子间相互作用相连，形成平行于(100)的二维网络。
