Mendoza-Meroño Rafael, Menéndez-Taboada Laura, Fernández-Zapico Eva, García-Granda Santiago
Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo, C/ Julián Clavería, 8, 33006 Oviedo (Asturias), Spain.
Acta Crystallogr Sect E Struct Rep Online. 2010 Apr 10;66(Pt 5):o1029. doi: 10.1107/S1600536810011888.
In the title compound, C(14)H(13)N(3)S·H(2)O, the thio-semicarbazide group is nearly planar, with a maximum deviation of 0.072 (2) Å from the ideal least-squares plane, and shows an E conformation. In the crystal packing, the water mol-ecules are involved in an extensive inter-molecular N-H⋯O hydrogen-bond network, assisted by O-H⋯S inter-actions, which link the independent mol-ecules into chains extended along b axis. An intra-molecular hydrogen N-H⋯N bond helps to stabilize the mol-ecular conformation.
在标题化合物C₁₄H₁₃N₃S·H₂O中，硫代氨基脲基团近乎平面，与理想最小二乘平面的最大偏差为0.072 (2) Å，并呈现E构象。在晶体堆积中，水分子参与了广泛的分子间N - H⋯O氢键网络，同时存在O - H⋯S相互作用，这些相互作用将独立的分子连接成沿b轴延伸的链。分子内的N - H⋯N氢键有助于稳定分子构象。
