Mat Rashid Fatisha Liyana, Heng Lee Yook, Daran Jean-Claude, Kassim Mohammad B
Acta Crystallogr Sect E Struct Rep Online. 2011 Jun 1;67(Pt 6):o1397-8. doi: 10.1107/S160053681101734X. Epub 2011 May 14.
The title compound, C(20)H(14)N(4)OS·0.5CH(2)Cl(2)·H(2)O, contains 1,10-phenanthroline and benzoyl fragments that adopt cisoid and transoid conformations respectively, with respect to the S atom. In the crystal, mol-ecules are linked by inter-molecular O-H⋯O, O-H⋯N, N-H⋯O and C-H⋯O hydrogen bonds, forming chains along [011]. Weak C-H⋯π and slipped π-π stacking inter-actions [centroid-centroid distances = 3.715 (3), 3.684 (3) and 3.574 (2) Å] are also observed. In addition to an ordered water mol-ecule of solvation, there is a disordered dichloro-methane solvent mol-ecule which was difficult to model correctly. The contributions to the electron density for this mol-ecule was removed using the SQUEEZE procedure in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148-155].
标题化合物C(20)H(14)N(4)OS·0.5CH(2)Cl(2)·H(2)O包含1,10-菲咯啉和苯甲酰片段，相对于硫原子，它们分别采取顺式和反式构象。在晶体中，分子通过分子间的O-H⋯O、O-H⋯N、N-H⋯O和C-H⋯O氢键相连，沿[011]方向形成链。还观察到弱的C-H⋯π和滑移π-π堆积相互作用[质心-质心距离 = 3.715 (3)、3.684 (3)和3.574 (2) Å]。除了一个有序的溶剂化水分子外，还有一个无序的二氯甲烷溶剂分子，难以正确建模。使用PLATON中的SQUEEZE程序[Spek (2009 ▶). Acta Cryst. D65, 148-155]去除了该分子对电子密度的贡献。
