Fun Hoong-Kun, Kia Reza
X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.
Acta Crystallogr Sect E Struct Rep Online. 2008 Aug 30;64(Pt 9):o1840-1. doi: 10.1107/S1600536808027232.
The mol-ecule of the title compound, C(11)H(12)ClF(3)N(2)·H(2)O, is a substituted hexa-hydro-pyrimidine. There are two crystallographically independent mol-ecules (A and B) and two water mol-ecules in the asymmetric unit of the title compound. Inter-molecular C-H⋯Cl (× 2), C-H⋯F, and C-H⋯N (× 2) hydrogen bonds generate S(5) ring motifs. The dihedral angle between the two benzene rings is 8.17 (11)°. The F atoms in mol-ecule B are disordered over four positions with refined site-occupancies of ca 0.35/0.19/0.29/0.17 for the four components. In the crystal structure, mol-ecules are arranged into one-dimensional extended chains along the c axis and are further stacked along the a axis by directed four-membered O-H⋯O-H inter-actions, forming two-dimensional networks parallel to the ac plane. The short distances between the centroids of the benzene rings (3.8002-3.8327 Å) indicate the existence of π-π inter-actions. In addition, the crystal structure is further stabilized by N-H⋯O, O-H⋯N (× 4), N-H⋯Cl and C-H⋯O (× 2) hydrogen-bonding inter-actions.
标题化合物C(11)H(12)ClF(3)N(2)·H(2)O的分子为取代六氢嘧啶。在标题化合物的不对称单元中有两个晶体学独立分子(A和B)以及两个水分子。分子间的C-H⋯Cl(×2)、C-H⋯F和C-H⋯N(×2)氢键形成了S(5)环 motif。两个苯环之间的二面角为8.17 (11)°。分子B中的F原子在四个位置上无序分布,四个组分的精修占位率约为0.35/0.19/0.29/0.17。在晶体结构中,分子沿c轴排列成一维延伸链,并通过定向的四元O-H⋯O-H相互作用沿a轴进一步堆积,形成平行于ac平面的二维网络。苯环质心之间的短距离(3.8002 - 3.8327 Å)表明存在π-π相互作用。此外,晶体结构通过N-H⋯O、O-H⋯N(×4)、N-H⋯Cl和C-H⋯O(×2)氢键相互作用进一步稳定。