Rodriguez Mark A, O'Bryan Greg, Andrzejewski William J, McElhanon James R
Acta Crystallogr Sect E Struct Rep Online. 2009 Jul 18;65(Pt 8):o1906-7. doi: 10.1107/S1600536809027238.
The title merocyanine-type mol-ecule, C(21)H(22)N(2)O(5)·2H(2)O, crystallizes in a zwitterionic form and has an E configuration at the styryl C=C bond. The styryl part of the mol-ecule and the indolium ring are slightly twisted and form a dihedral angle of 13.4 (1)°. The 1.274 (3) Å C-O bond length in the phenolate fragment is the longest among similar mol-ecules. Hydrogen bonds between solvent water mol-ecules, two hydroxyl groups and the phenolate O atom dictate the packing arrangement of mol-ecules in the crystal and join the mol-ecules into a two-dimensional polymeric network which propagates parallel to (001). Four water mol-ecules and four hydr-oxy groups form a centrosymmetric homodromic cyclic motif of O-H⋯O hydrogen bonds. Another cyclic centrosymmetric motif is generated by four water mol-ecules and two phenolate O atoms.
标题为部花青类分子C(21)H(22)N(2)O(5)·2H(2)O,以两性离子形式结晶,在苯乙烯基C=C键处具有E构型。分子的苯乙烯基部分和吲哚环略有扭曲,形成13.4 (1)°的二面角。酚盐片段中1.274 (3) Å的C-O键长在类似分子中是最长的。溶剂水分子、两个羟基与酚盐O原子之间的氢键决定了晶体中分子的堆积排列,并将分子连接成一个平行于(001)延伸的二维聚合物网络。四个水分子和四个羟基形成了一个O-H⋯O氢键的中心对称同向环状基序。另一个环状中心对称基序由四个水分子和两个酚盐O原子产生。