Brito Iván, Vallejos Javier, Bolte Michael, López-Rodríguez Matías, Cárdenas Alejandro
Acta Crystallogr Sect E Struct Rep Online. 2010 Apr 2;66(Pt 5):o1015. doi: 10.1107/S1600536810011700.
The title compound. C(15)H(14)N(2)O(4), (I), has a gauche-gauche (O/C/C/C-O/C/C/C or GG) conformation and is a positional isomer of propane-1,3-diyl bis-(pyridine-3-carboxyl-ate), (II). The mol-ecule of (I) lies on a twofold rotation axis, which passes through the central C atom of the aliphatic chain, giving one half-mol-ecule per asymmetric unit. There is excellent agreement of the geometric parameters of (I) and (II). The most obvious differences between them are the O/C/C/C-O/C/C/C torsion angles [56.6 (2)° in (I) and 174.0 (3)/70.2 (3)° in (II) for GG and TG conformations, respectively] and the dihedral angle between the planes of the aromatic rings [80.3 (10)° in (I) and 76.5 (3)° in (II)]. The crystal structure is stabilized by weak C-H⋯ N and C-H⋯ O hydrogen bonding.
标题化合物C(15)H(14)N(2)O(4)，即(I)，具有反式-反式（O/C/C/C-O/C/C/C或GG）构象，是丙烷-1,3-二基双（吡啶-3-羧酸酯）(II)的位置异构体。(I)的分子位于一个二重旋转轴上，该轴穿过脂肪链的中心C原子，每个不对称单元给出半个分子。(I)和(II)的几何参数吻合良好。它们之间最明显的差异是O/C/C/C-O/C/C/C扭转角[对于GG和TG构象，(I)中为56.6 (2)°，(II)中分别为174.0 (3)/70.2 (3)°]以及芳环平面之间的二面角[(I)中为80.3 (10)°，(II)中为76.5 (3)°]。晶体结构通过弱的C-H⋯N和C-H⋯O氢键得以稳定。
