Martínez-Palau Meritxell, Urpí Lourdes, Font-Bardia Mercè, Puiggalí Jordi
Departament d'Enginyeria Química, Universitat Politècnica de Catalunya, Avinguda Diagonal 647, E-08028 Barcelona, Spain.
Acta Crystallogr C. 2005 Jun;61(Pt 6):o345-7. doi: 10.1107/S0108270105011212. Epub 2005 May 13.
The title compound, C8H14Br2N2O2, lies about an inversion centre and adopts a pleated conformation, with the C(O)-NH-CH2-CH2 and NH-CH2-CH2-CH2 torsion angles of the butanediamine residue being -89.5 (6) and -62.1 (7) degrees, respectively. These data are useful in discerning the structure of polymers containing such a unit. A skew conformation is found for the Br-CH(2)-C(O)-NH torsion angle [-124.2 (4) degrees]. The molecular packing is stabilized by strong hydrogen bonds between amide groups and also by weak CH2...OC interactions. In this way, each molecule interacts with its six closest neighbours through eight hydrogen bonds.
标题化合物C8H14Br2N2O2位于一个反演中心上,呈褶皱构象,丁二胺残基的C(O)-NH-CH2-CH2和NH-CH2-CH2-CH2扭转角分别为-89.5(6)度和-62.1(7)度。这些数据有助于识别含有此类单元的聚合物结构。发现Br-CH(2)-C(O)-NH扭转角呈扭曲构象[-124.2(4)度]。分子堆积通过酰胺基团之间的强氢键以及弱CH2...OC相互作用得以稳定。通过这种方式,每个分子通过八个氢键与其六个最邻近的分子相互作用。