Thatcher Robert J, Douthwaite Richard E
Department of Chemistry, University of York, Heslington, York YO10 5DD, England.
Acta Crystallogr C. 2011 Jul;67(Pt 7):o241-3. doi: 10.1107/S0108270111021706. Epub 2011 Jun 23.
The structure of β-carboline, also called norharman (systematic name: 9H-pyrido[3,4-b]indole), C(11)H(8)N(2), has been determined at 110 K. Norharman is prevalent in the environment and the human body and is of wide biological interest. The structure exhibits intermolecular N-H···N hydrogen bonding, which results in a one-dimensional herringbone motif. The three rings of the norharman molecule collectively result in a C-shaped curvature of 3.19 (13)° parallel to the long axis. The diffraction data show shorter pyridyl C-C bonds than those reported at the STO-3G level of theory.
β-咔啉(又称去甲哈尔满,系统命名为:9H-吡啶并[3,4-b]吲哚),化学式为C(11)H(8)N(2),其结构已在110 K下测定。去甲哈尔满在环境和人体中普遍存在,具有广泛的生物学研究价值。该结构呈现出分子间N-H···N氢键,形成一维的人字形结构基序。去甲哈尔满分子的三个环共同导致了与长轴平行的3.19 (13)°的C形曲率。衍射数据表明,吡啶基的C-C键比理论计算STO-3G水平所报道的键长更短。